Molecular descriptors minimum area

FIGURE 5.2 Molecular descriptors (a) length-to-breadth LIB) ratio (b) minimum area, Amin, (c) dihedral angle of distortion. (Adapted from Sander, L.C. and Wise, S.A., in Smith, R.M. (Ed.), Retention and Selectivity Studies in HPLC, Elsevier, Amsterdam, 1995, p. 337. With permission.)... 

The ovality index O is an anisometry descriptor, i.e. a measure of the departure of a molecule from the spherical shape, based on the property that, for a fixed volume, the spherical shape presents the minimum surface [Bodor et al, 1989 Bodor et al, 1998]. It is calculated from the ratio between the actual molecular surface area SA and the minimum surface area SAq corresponding to the actual molecule van der Waals volume... 

The number of aromatic bonds minimum, average, and maximum value of the aromaticity of the aromatic bonds percentage of aromatic bonds number of aromatic molecular zones or aromaticity of the peripheral topological path can be calculated as descriptors. Some descriptors simultaneously reflect the aromaticity and size of the molecule. Other descriptors reflect the concentration of aromaticity in small areas of the molecule. 

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