LigandBoxID:D02398

NAME:Estramustine phosphate sodium;Emcyt
SMILES: [Cl]CCN(C(Oc1ccc4c(c1)CCC2C3CCC(C3(CCC42)C)OP(=O)(O)O)=O)CC[Cl]

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D02398

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C23H30NO6PCl2 518.374 -2 0
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
6 5 2.5136 0.3885
LOGS LOGP    
$$$$ 4.4918    

Links to the same SMILES compounds

LIGANDBOX C13031 D06397
CHEMBL CHEMBL1200721 CHEMBL1756 CHEMBL1985071
PUBCHEM 23725080 259329 3268 40291 40292
444000 44563327 450331 53315416 53395146 54611422
57362030 57977515 6331609 9915955 9961838 9962512


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