Table 2.

List of the selected descriptors in tandem with the related type, series, and relative importance index (RI). Negatively related descriptors are shown in italics.

Molecular Descriptor Code	Descriptor Class	Description	Descriptor Type	Relative Importance (RI)
DipoleY	3D-V	The y component of the dipole moment (external coordinates).	Conformation Dependent Charge Descriptors	1.00000
SlogP_VSA4	2D-II	Sum of vi such that Li is in (0.1, 0.15].	Subdivided Surface Areas	0.810513
DCASA	3D-V	Absolute value of the difference between CASA+ (Positive charge weighted surface area, ASA+ times max {qi > 0}) and CASA- (Negative charge weighted surface area, ASA- times max {qi < 0}). [58]	Conformation Dependent Charge Descriptors	0.582248
E	3D-I	Value of the potential energy. The state of all term enable flags will be honored (in addition to the term weights). This means that the current potential setup accurately reflects what will be calculated.	Potential Energy Descriptors	0.435867
vsurf_IW5	3D-III	Hydrophilic integy moment (8 descriptors)	Surface Area, Volume and Shape Descriptors	0.344589
DipoleZ	3D-V	The z component of the dipole moment (external coordinates).	Conformation Dependent Charge Descriptors	0.325382
Q_VSA_FHYD	2D-V	Fractional hydrophobic van der Waals surface area. This is the sum of the vi such that |qi| is less than or equal to 0.2 divided by the total surface area. The vi are calculated using a connection table approximation.	Partial Charge Descriptors	0.31853
vsurf_EDmin1	3D-III	Lowest hydrophobic energy (3 descriptors)	Surface Area, Volume and Shape Descriptors	0.29631
Q_RPC-	2D-V	Relative negative partial charge: the smallest negative qi divided by the sum of the negative qi. Q_RPC- is identical to RPC- which has been retained for compatibility.	Partial Charge Descriptors	0.061043
GCUT_SMR_0	2D-VII	The GCUT descriptors using atomic contribution to molar refractivity (using the Wildman and Crippen SMR method) [59] instead of partial charge.	Adjacency and Distance Matrix Descriptors	0.027644