Table 4.

List of molecular descriptors considered in PLS2-QSAR modelling. Descriptors included in the final model [model 3 in Table 3] are highlighted.

1	ENONCS	accessible surface area of beta carbons in α,β-unsaturated carbonyl structures
2	ENONS	accessible surface area of α,β-unsaturated carbonyl structures
2	AM1_HOMO	Eigenvalue of highest occupied molecular orbital (MOE/MOPAC/AM1)
4	AM1_HOMO1	Eigenvalue of second highest occupied molecular orbital (MOE/MOPAC/AM1)
5	AM1_HOMO2	Eigenvalue of third highest occupied molecular orbital (MOE/MOPAC/AM1)
6	AM1_HOMO3	Eigenvalue of fourth highest occupied molecular orbital (MOE/MOPAC/AM1)
7	AM1_LUMO	Eigenvalue of lowest unoccupied molecular orbital (MOE/MOPAC/AM1)
8	AM1_LUMO1	Eigenvalue of second lowest unoccupied molecular orbital (MOE/MOPAC/AM1)
9	AM1_LUMO2	Eigenvalue of third lowest unoccupied molecular orbital (MOE/MOPAC/AM1)
10	AM1_LUMO3	Eigenvalue of fourth lowest unoccupied molecular orbital (MOE/MOPAC/AM1)
11	AM1_dipole	Dipole moment calculated with MOE/MOPAC/AM1
12	ASA	solvent accessible molecular surface area [11]
13	ASA+	solvent accessible molecular surface area due to atoms with positive parial charge [11]
14	ASA-	solvent accessible molecular surface area due to atoms with negative parial charge [11]
15	ASA_H	solvent accessible molecular surface area due to atoms with hydrophobic properties [11]
16	ASA_P	solvent accessible molecular surface area due to atoms with polar properties [11]
17	FASA+	fractional solvent accessible molecular surface area calculated as ASA+/ASA [11]
18	FASA-	fractional solvent accessible molecular surface area calculated as ASA-/ASA [11]
19	FASA_H	fractional solvent accessible molecular surface area calculated as ASA_H/ASA [11]
20	FASA_P	fractional solvent accessible molecular surface area calculated as ASA_P/ASA [11]
21	FCASA+	Positive charge weighted surface area, ASA+ * maximum positive partial charge [11]
22	FCASA-	Negative charge weighted surface area, ASA- * maximum negative partial charge [11]
23	glob	globularity [11]
24	std_dim1	largest standardized dimension [11]
25	std_dim2	second largest standardized dimension [11]
26	std_dim3	third largest standardized dimension [11]
27	logS	log of calculated water solubility [11]
28	E_sol	solvation Energy [11]
29	logP(o/w)	log of calculated octanol/water partition coefficient [11]
30	SlogP	log of calculated octanol/water partition coefficient [11]
31	ASAN1	fractional accessible surface area due to atoms in partial charge interval 0 to -0.05 e [7]
32	ASAN2	fractional accessible surface area due to atoms in partial charge interval -0.05 to -0.1 e [7]
33	ASAN3	fractional accessible surface area due to atoms in partial charge interval -0.1 to -0.15 e [7]
34	ASAN4	fractional accessible surface area due to atoms in partial charge interval -0.15 to -0.2 e [7]
35	ASAN5	fractional accessible surface area due to atoms in partial charge interval -0.2 to -0.25 e [7]
36	ASAN6	fractional accessible surface area due to atoms in partial charge interval -0.25 to -0.3 e [7]
37	ASAN7	fractional accessible surface area due to atoms in partial charge interval <-0.30 e [7]
38	ASAP1	fractional accessible surface area due to atoms in partial charge interval 0 to 0.05 e [7]
39	ASAP2	fractional accessible surface area due to atoms in partial charge interval 0.05 to 0.1 e [7]
40	ASAP3	fractional accessible surface area due to atoms in partial charge interval 0.1 to 0.15 e [7]
41	ASAP4	fractional accessible surface area due to atoms in partial charge interval 0.15 to 0.2 e [7]
42	ASAP5	fractional accessible surface area due to atoms in partial charge interval 0.2 to 0.25 e [7]
43	ASAP6	fractional accessible surface area due to atoms in partial charge interval 0.25 to 0.3 e [7]
44	ASAP7	fractional accessible surface area due to atoms in partial charge interval >0.3 e [7]