compound 1 [Gotteland et al., 1997]

Ligand id: 6722

Name: compound 1 [Gotteland et al., 1997]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 8
Topological polar surface area 68.95
Molecular weight 443.14
XLogP 9.24
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

1. Gotteland JP, Dax C, Halazy S. (1997)
Design and synthesis of new potential photoaffinity labels for mammalian squalene epoxidase.
Bioorg. Med. Chem. Lett, 7 (9): 1153-1156.