compound 3a [PMID: 12238936]

Ligand id: 3085

Name: compound 3a [PMID: 12238936]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 11
Topological polar surface area 134.63
Molecular weight 534.18
XLogP 1.82
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

1. Miki T, Kori M, Mabuchi H, Tozawa R, Nishimoto T, Sugiyama Y, Teshima K, Yukimasa H. (2002)
Synthesis of novel 4,1-benzoxazepine derivatives as squalene synthase inhibitors and their inhibition of cholesterol synthesis.
J. Med. Chem., 45 (20): 4571-80. [PMID:12238936]