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Updated: Aug 13, 2026

Spatial Separation of Molecular Conformers and Clusters
Published on: January 9, 2014
Relationship between partitioning properties and (calculated) molecular surface. SPR investigation of
K Takács-Novák1, P Nagy, M Józan
1Institute of Pharmaceutical Chemistry, Semmelweis University of Medicine, Budapest, Hungary.
Abstract:
Structure-property relationship (SPR) investigations have been carried out for a series of N-bridged compounds synthetized recently as potential antithrombotic agents. The octanol/water partition coefficient and reversed phase HPLC retention (log k') were determined experimentally for ten imidazoquinazolone derivatives. Calculations including total geometry optimization and surface area have been carried out. The isotropic surface area (ISA) of supermolecules were obtained. The good correlations were found between log P, log k' and ISA values, provide simple and reliable means by using a single structural parameter for the log P prediction of polycyclic N-bridged compounds.
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