“…In order to fulfill the above requirement, the concept of principal properties (PPs), that is of intrinsic properties representative of experimentally observable macroscopic descriptors, has recently been introduced. PPs, calculated as the principal component analysis (PCA) scores from several experimentally measured properties, are now available for solvents [15,16], aldehydes [17] and ketones [17], amines [18], Lewis acids [19], aromatic substituents [20] and amino acids [21][22][23][24]. First and second generation PPs for heteroaromatics moieties, based on aromaticity [25] and on 3D-GRID structural parameters, [26] …”