Computing partition coefficients for small organic molecules in the octanol/water system

Journal de Chimie Physique et de Physico-Chimie Biologique

Volumn 96, Issue 5, 1999, Pages 865-876

  Ulmschneider, M ^a   Penigault E ^a  

^a Ecole Nationale Superieure de Chimie de Mulhouse   (France)

Author keywords

Atomic pi surface; Atomic sigma surface; Conformational dependence; Octanol water system; Partial atomic van der Waals surface area; Partition coefficient

Indexed keywords

ANALYTIC METHOD; AQUEOUS SOLUTION; ARTICLE; CONFORMATION; ENERGY TRANSFER; MOLECULAR DYNAMICS; PARTITION COEFFICIENT; PHYSICAL CHEMISTRY;

EID: 0344780756     PISSN: 00217689     EISSN: None     Source Type: Journal    
DOI: 10.1051/jcp:1999176     Document Type: Article

References (6)

1. Zaslavsky BY, Masimov EA (1988) in Topics in Current Chemistry, Springer Verlag, Berlin Heidelberg 171-202.
2. Leo AJ (1993) Chem Rev 93, 1281-1306.
3. Hansch C, Leo AJ (1982) Pomona College Medicinal Chemistry Project, Claremont CA.
4. Ulmschneider M (1993) Ph D Thesis, Université de Haute-Alsace, Mulhouse, France.
5. Ulmschneider M, Pénigault E (1999) J Chim Phys, in press.
6. Pomona College Medicinal Chemistry Project (1993) PC Models, CLOGP, Pomona Data Base (1993) Daylight Chemical Information Systems Inc, Irvine CA.