Ligand id: 2653

Name: BMS270394

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 86.63
Molecular weight 399.18
XLogP 6.88
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

1. Klaholz BP, Mitschler A, Belema M, Zusi C, Moras D. (2000)
Enantiomer discrimination illustrated by high-resolution crystal structures of the human nuclear receptor hRARgamma.
Proc. Natl. Acad. Sci. U.S.A., 97 (12): 6322-7. [PMID:10841540]
2. Klaholz BP, Mitschler A, Moras D. (2000)
Structural basis for isotype selectivity of the human retinoic acid nuclear receptor.
J. Mol. Biol., 302 (1): 155-70. [PMID:10964567]