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. 2014 Sep 8;9(11):2535–2544. doi: 10.1021/cb5003015

Figure 1.

Figure 1

Antibacterials have distinct structural and physicochemical properties compared to those of nonantiinfective drugs. (A) Principal component analysis (PCA) of 91 antibacterials and 50 top-selling nonantiinfective drugs (Drugs) using 20 structural and physicochemical parameters; percent contribution for each principal component indicated on the axes; AVG = hypothetical average for compound class. (B) PCA loading plot showing component loadings of 20 structural/physicochemical parameters used in the PCA; ALogPs = log P; ALogpS = log S; Fsp3 = fraction sp3 carbons; HBA = hydrogen-bond acceptors; HBD = hydrogen-bond donors; MW = molecular weight; N = nitrogens; nStereo = stereocenters; nStMW = stereochemical density (nStereo ÷ MW); O = oxygens; relPSA = relative polar surface area; RngAr = aryl rings; RngLg = largest ring size; RngSys = ring systems; RRSys = rings per ring system, SA = van der Waals surface area; tPSA = topological polar surface area. See Tables S1 and S2 (Supporting Information) for lists of compounds and parameters and Figures S1 and S2 (Supporting Information) for PCA and loading plots with PC3.