Table 10. Eleven Descriptors of Physical Chemical Properties Used in the Study.
| name | definition |
|---|---|
| a_acc | no. of hydrogen-bond acceptor atoms |
| a_don | no. of hydrogen-bond donor atoms |
| b_rotN | no. of rotatable bondsa |
| log_P(o/w) | log of octanol/water partition coefficientb |
| mr | molecular refractivity (including implicit hydrogens)c |
| PEOE_VSA_HYD | total hydrophobic van der Waals surface area |
| TPSA | polar surface aread (Å2) |
| vsa_acc | approximate sum of VDW surface areas (Å2) of pure hydrogen-bond acceptors |
| vsa_don | approximate sum of VDW surface areas (Å2) of pure hydrogen-bond donors |
| vsa_hyd | approximate sum of VDW surface areas (Å2) of hydrophobic atoms |
| Weight | molecular weight (including implicit hydrogens) (amu) |
a
A bond is rotatable if it has order 1, is not a ring, and has at least two heavy neighbors.
b
Calculated from a linear atom-type model with r2 = 0.931.
c
Calculated from an 11-descriptor linear model with r2 = 0.997.
d
Calculated from group contributions to approximate the polar surface area from connection table.