. Author manuscript; available in PMC: 2016 Jul 19.

Published in final edited form as: J Chem Inf Model. 2014 Jul 17;54(7):2157–2165. doi: 10.1021/ci500264r

Table 3.

Mean (Standard Deviation) of molecular descriptors for the combined dose-response and cytotoxicity and single-point dataset, comparing actives and inactives.

	MW	AlogP	HBD	HBA	Num Rings	Num Arom Rings	FPSA	RBN
Active (1353)	350.43 ± 67.73	3.84 ± 1.11 ^**	0.97 ± 0.84 ^**	3.93 ± 1.63 ^**	3.05 ± 0.96 ^*	2.47 ± 0.84 ^**	0.24 ± 0.09 ^**	5.12 ± 2.18

Inactive (343658)	353.12 ± 75.60	3.07 ± 1.33	1.14 ± 0.87	4.27 ± 1.62	2.96 ± 1.01	2.19 ± 0.93	0.25 ± 0.09	5.09 ± 2.24

MWT = molecular weight, HBD = hydrogen bond donor, HBA = Hydrogen bond acceptor, Num Rings = Number of Rings, Num Arom Rings = Number of Aromatic Rings, FPSA = Fractional polar surface area, RBN = rotatable bond number.

p < 0.05,

^**

p < 0.0001

Fractional polar surface area = Total partially positively charged molecular surface area divided by the total molecular surface.