. 2014 Jun 6;57(13):5602–5619. doi: 10.1021/jm5002277

Table 9. Set of Six 2D Descriptors Selected by BestFirst Algorithm for Classification Studies.

name	definition
density	molecular mass density: weight divided by vdw_vol (amu/Å³)
lip_don	no. of OH and NH atoms
opr_brigid	no. of rigid bonds⁵³
PEOE_RPC+ numeric	relative positive partial charge: largest positive q_i divided by the sum of positive q_i
PEOE_VSA+3	sum of v_i where q_i is in the range [0.15, 0.20)
SMR	molecular refractivity (including implicit hydrogens)^a

This property is an atomic contribution model⁵⁴ that assumes the correct protonation state (washed structures). The model was trained on ∼7000 structures and results may vary from the mr descriptor.