Table 1.

Selected molecular descriptors and respective abbreviations.

ABC	Atom bond connectivity index	Diameter	Topological diameter	RNCS	Relative negative charge surface area
nAcid	Acidic group count	Topo-ShapeIndex	Topological shape index	RPCS	Relative positive charge surface area
nBase	Basic group count	nRot	Rotatable bonds count	TASA	Total hydrophobic surface area
nAromAtom	Aromatic atoms count	SLogP	Wildman-Crippen log P	TPSA	Total polar surface area
nAromBond	Aromatic bond count	TopoPSA	Topological polar surface area	RASA	Relative hydrophobic surface area
nAtom	Number of all atoms	naRing	Aromatic ring count	RPSA	Relative polar surface area
nHeavyAtom	Number of heavy atoms	apol	Atomic polarisability	fMF	Molecular framework ratio
nHetero	Number of hetero atoms	bpol	Bond polarisability	Vabc	ABC van der Waals volume
nH	Number of H atoms	nHBAcc	Number of hydrogen bond acceptor	VAdjMat	Vertex adjacency information
MW	Molecular weight	nHBDon	Number of hydrogen bond donors