QSAR & QSPR

Geometrical descriptors•Moments of inertia- rigid rotator approximation- The moments of inertia characterize the mass distribution in the e molecule.•Shadow indices 1- Surface area projectionsI= ∑im id i2Radius of gyration2 2 2( x + y z )⎛i i+Rog = ⎜∑ ⎝ NN:number of atoms⎞⎟⎠x, y,z : the atomic coordinatesirelative to the center ofmassArea– - Molecular surface area descriptor– - Describes the van der Waals area of molecule– - related to binding, transport, and solubility1. Rohrbaugh, R.H., Jurs, P.C., Anal.Chim. Acta, 1987. 199, , 99-109.