LigandBoxID:D04066

NAME:Estramustine
SMILES: [Cl]CCN(C(Oc1ccc4c(c1)CCC3C2CCC(C2(CCC43)C)O)=O)CC[Cl]

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D04066

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C23H31NO3Cl2 440.411 0 1
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
3 5 -0.0471 -9.6557
LOGS LOGP    
-6.4251 5.2964    

Links to the same SMILES compounds

LIGANDBOX C11228
CHEMBL CHEMBL1575 CHEMBL290686
ZINC ZINC35018743
PUBCHEM 18140 20056537 23711728 259331 450330
51371328 51675905 53398678 57828603 59283581


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