Ligand id: 4726

Name: digoxin

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Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 14
Hydrogen bond donors 6
Rotatable bonds 7
Topological polar surface area 203.06
Molecular weight 780.43
XLogP 2.17
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

1. De Munari S, Cerri A, Gobbini M, Almirante N, Banfi L, Carzana G, Ferrari P, Marazzi G, Micheletti R, Schiavone A et al.. (2003)
Structure-based design and synthesis of novel potent Na+,K+ -ATPase inhibitors derived from a 5alpha,14alpha-androstane scaffold as positive inotropic compounds.
J. Med. Chem., 46 (17): 3644-54. [PMID:12904068]