Table 3.
List of descriptors constituting the database.
| Category of descriptors | Electronic | Lipophilic | Geometrical | Physicochemical | Steric |
|---|---|---|---|---|---|
| Name of the descriptors | HOMO energy (EHOMO) | LogP (octanol-water partition coefficient) | Torsion (T) | Critical pressure (CP) | Density (D) |
| LUMO energy (ELUMO) | VDW energy (EVDW) | Stretch-bend (SB) | Critical temperature (CT) | D=MW/MV | |
| Dipole moment (Dp) | Critical volume (CV) | Wiener index (W) | |||
| Total energy (E) | Molar volume (MV) | ||||
| Repulsion energy (Er) | Number of H-bonding substituents (Hs) |