The average molecular electrostatic field as a QSAR descriptor. 5. Hydrophobicity indices for small molecules

Tamás Nusser, Tibor Balogh, Gábor Náray-Szabó

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

We use the average molecular electrostatic field, calculated either from atomic monopoles at the points on the van der Waals surface or from bond increments, and various components of the molecular surface as descriptors in QSAR equations for predicting the hydrophobicities (log P) of small molecules. A regression equation of similar form to that used for other hydrophobic indices was derived. It is advocated that F is a useful descriptor accounting for the hydration ability of molecules.

Original languageEnglish
Pages (from-to)127-132
Number of pages6
JournalJournal of Molecular Structure
Volume297
Issue numberC
DOIs
Publication statusPublished - Aug 13 1993

Fingerprint

Quantitative Structure-Activity Relationship
Hydrophobicity
hydrophobicity
Static Electricity
Hydrophobic and Hydrophilic Interactions
Electric fields
Molecules
electric fields
monopoles
Hydration
hydration
molecules
regression analysis

ASJC Scopus subject areas

  • Structural Biology
  • Organic Chemistry
  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Materials Science (miscellaneous)
  • Atomic and Molecular Physics, and Optics

Cite this

The average molecular electrostatic field as a QSAR descriptor. 5. Hydrophobicity indices for small molecules. / Nusser, Tamás; Balogh, Tibor; Náray-Szabó, Gábor.

In: Journal of Molecular Structure, Vol. 297, No. C, 13.08.1993, p. 127-132.

Research output: Contribution to journalArticle

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