Quantitative structure-activity relationships of structurally similar odorless and odoriferous benzenoid musks

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Abstract
To reveal the difference of molecular property between structurally similar odorless and odoriferous musk compounds, 10 pairs of benzenoids (monocyclic-, dicyclic- and tricyclic-) were examined. Molecular structures of all compounds were optimized by MNDO (modified neglect of diatomic differential overlap) considering conformation. Parameters effective in discriminating two groups, group A of 10 odorless compounds and group B of 10 musk odor compounds, were searched from 34 candidate parameters by adaptive least squares. The best three parameters found were log P value (octanol/water partition coefficient), the longest side length of hexahedron circumscribing a molecule, and the parameter which expresses structural hindrance to the functional group when a molecule approaches the receptor site. The two groups of compounds were completely discriminated using these three parameters.

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