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Part-IResults and DiscussionPhysicochemical Descriptors are based on the physicochemical properties of themolecules. Subclasses of the physicochemical descriptors are as follows:1. Individual2. Retention Index (chi)3. Atomic valence connectivity index (chiv)4. Path Count5. Chi Chain6. Chiv Chain7. Chain Path Count8. Cluster9. Path Cluster10. Kappa11. Element Count12. Dipole Moment13. Distance Based Topological14. Estate numbers15. Estate Contributions16. Polar Surface Area17. Electrostatic18. Information Theory Index19. Semi Empirical20. Hydrophobicity XlogpA21. Hydrophobicity XlogpK22. Hydrophobicity SlogpA23. Hydrophobicity SlogpKHowever, for the present study the first 16 of the subclasses were only considered.In addition to this, Alignment Independent Descriptors (AI) can also calculated in theMDS, which are more than 700 in number. Alignment Independent descriptors arecalculated as discussed by Baumann. 57 For calculation of AI descriptors every atom in themolecule was assigned at least one and at most three attributes. The first attribute is‘Tattribute’ that thoroughly characterizes the topology of the molecule. The secondattribute is the atom type. The atom symbol is used here. The third attribute is assigned toatoms taking part in a double or triple bond. After all atoms have been assigned theirrespective attributes, selective distance count statistics for all combinations of different145