Table 2 The selected compound molecular descriptors
Molecular descriptor of compounds | Description |
|---|---|
BCUT_SMR_3 | Molar Refractivity BCUT (3/3) |
b_double | Number of double bonds |
b_max1len | Maximum single-bond chain length |
dipole | Dipole moment |
dipoleX | Dipole moment (X) |
dipoleY | Dipole moment (Y) |
E_ele | Electrostatic energy |
E_vdw | Van der Waals energy |
FASA+ | Fractional positive accessible surface area |
GCUT_SLOGP_2 | LogP GCUT (2/3) |
GCUT_SMR_0 | Molar Refractivity GCUT (0/3) |
PEOE_RPC- | Relative negative partial charge |
PEOE_VSA + 5 | Total positive 5 vdw surface area |
PEOE_VSA-0 | Total negative 0 vdw surface area |
PEOE_VSA-1 | Total negative 1 vdw surface area |
PEOE_VSA_FPOS | Fractional positive vdw surface area |
PEOE_VSA_FPPOS | Fractional polar positive vdw surface area |
pmiX | Principal moment of inertia (X) |
pmiZ | Principal moment of inertia (Z) |
Q_VSA_FPNEG | Fractional polar negative vdw surface area |
Q_VSA_FPPOS | Fractional polar positive vdw surface area |
rsynth | Synthetic Feasibility |