LigandBoxID:D01368

NAME:Cyproterone acetate
SMILES: CC(OC5(CCC1C2C=C(C4=CC(C3CC3C4(C2CCC51C)C)=O)[Cl])C(=O)C)=O

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D01368

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C24H29O4Cl 416.945 0 0
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
4 8 -0.9081 -9.3833
LOGS LOGP    
-5.5935 4.2070    

Links to the same SMILES compounds

LIGANDBOX HTS1610-00188762 HTS1610-00188763 HTS1610-00247045 HTS1610-00247046 PDB_CA4
CHEMBL CHEMBL1316953 CHEMBL1372379 CHEMBL139835 CHEMBL1599176 CHEMBL1906382
CHEMBL361245
ZINC ZINC03814363 ZINC03814423 ZINC03830618 ZINC03830619 ZINC03830620
ZINC03978019 ZINC03978020 ZINC03978021 ZINC03978022 ZINC04245706 ZINC11616244
ZINC11616245 ZINC11616246 ZINC11616247 ZINC13298318 ZINC13298319
PUBCHEM 107694 13042020 13042021 16757655 16759143
24867486 25749167 2914 3034800 40469530 40469531
42066818 42066819 42066820 42066821 44300301 44396512
51397027 51397070 51397071 51397072 51398094 54375548
5702030 6603774 6714003 9823237 9831670 9853226
9853228 9880 9962291


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