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Property Description Property Description Administrator Connolly Molecular Surface Area (Angstroms 2 ) Connolly Solvent-Excluded Volume (Angstroms 3 ) Exact Mass (g/mole) Formal Charge (electrons) Molecular Formula The contact surface created when a spherical probe sphere (representing the solvent) is rolled over the molecular model. The volume contained within the contact molecular surface. The exact molecular mass of the molecule, where atomic masses of each atom are based on the most common isotope for the element. The net charge on the molecule. The molecular formula showing the exact number of atoms of each element in the molecule. Ovality Principal Moments of Inertia (X, Y, Z) (grams/mole Angstroms 2 ) The ratio of the Molecular Surface Area to the Minimum Surface Area. The Minimum Surface Area is the surface area of a sphere having a volume equal to the Solvent-Excluded Volume of the molecule. Computed from the Connolly Molecular Surface Area and Solvent-Excluded Volume properties. The Moments of Inertia when the Cartesian coordinate axes are the principal axes of the molecule. The surface area and volume calculations are performed with Michael Connolly’s program for computing molecular surface areas and volume (M. L. Connolly. The Molecular Surface Package. J. Mol. Graphics 1993, 11). For the latest information about the Connolly programs and definitions of the area and volume properties, see the following web site: http://connolly.best.vwh.net/ Molecular Weight (atomic mass units) The average molecular mass of the structure, where atomic masses are based on the weighted average of all isotope masses for the element. NOTE: The default Probe Radius used in the calculation is 1.4 angstroms. You can change the Probe Radius value in the Parameters dialog box. The Principal Moments of Inertia are the diagonal elements of the inertia tensor matrix when the Cartesian coordinate axes are the principal axes of the molecule, with the origin located at the center of 206•SAR Descriptors CambridgeSoft ChemProp Std Server
mass of the molecule. In this case, the off-diagonal elements of the inertia tensor matrix are zero and the three diagonal elements, I xx , I yy , and I zz correspond to the Moments of Inertia about the X, Y, and Z axes of the molecule. ChemProp Pro Server CS ChemProp Pro server allows you to predict the following physical and thermodynamic properties of molecules. NOTE: Fragmentation methods and literature values are used for these calculations. Use the Full Report property to view references for the methods. Property Full Report Heat of Formation (kcals/mole) Description A detailed list of information used for performing the calculations, including additional properties and literature references used. Results for other fragmentation methods are included. The heat of formation (∆H f ) for the structure at 298.15 K and 1 atm. Property Boiling Point (Kelvin) Critical Temperature (Kelvin) Description The boiling point for the structure at 1 atm. The temperature (T c ) above which the gas form of the structure cannot be liquefied, no matter the applied pressure. Critical Pressure (bar) The minimum pressure (P c ) that must be applied to liquefy the structure at the critical temperature. Critical Volume (cm 3 /mole) The volume occupied (V c ) at the compound’s critical temperature and pressure. Henry’s Law Constant (unitless) Ideal Gas Thermal Capacity (J/[mole K]) LogP Melting Point (Kelvin) Molar Refractivity (cm 3 /mole) Standard Gibbs Free Energy (kJ/mole) The inverse of the logarithm of Henry’s law constant [-log(H)]. The constant pressure (1 atm) molar heat capacity at 298.15 K for an ideal gas compound. The logarithm of the partition coefficient for n-octanol/water. The melting point for the structure at 1 atm. The molar refraction index. The Gibbs free energy (∆G) for the structure at 298.15 K and 1 atm. ChemOffice 2005/Chem3D SAR Descriptors • 207 ChemProp Pro Server
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Administrator Tutorial 7: Docking M
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ENTERPRISE ChemOffice WebServer Ent
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KNOWLEDGE E-Notebook Enterprise Des
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KNOWLEDGE Document Manager Desktop
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KNOWLEDGE 21CFR11 Compliance Electr
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RESEARCH & Registration System Chem
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RESEARCH & CombiChem Enterprise Des
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CHEMICAL Chemical Databases Referen
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CONSULTING & Consulting & Services
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CS Software Problem Report For fast
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