Ligand id: 7640

Name: simotinib

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 77.97
Molecular weight 500.16
XLogP 3.18
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

1. He L, Li S, Xie F, Cheng Z, Ran L, Liu X, Yu P. (2014)
LC-ESI-MS/MS determination of simotinib, a novel epidermal growth factor receptor tyrosine kinase inhibitor: application to a pharmacokinetic study.
J. Chromatogr. B Analyt. Technol. Biomed. Life Sci.947-948: 168-72. [PMID:24440798]