LigandBoxID:D01147

SMILES: OC1CCN(c3c(cc4c(c(cn2C(CCc3c42)C)C(=O)O)=O)F)CC1

2D 3D

select 3D conformers:
SDF file MOL2 file

Suppliers' compound IDs

KEGG_DRUG
D01147

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C19H20N2O4F 359.377 -1 1
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
4 1 2.2780 -4.6468
LOGS LOGP    
-3.5669 1.1139    

Links to the same SMILES compounds

CHEMBL CHEMBL187677 CHEMBL189154 CHEMBL190465 CHEMBL190561 CHEMBL191433
CHEMBL363449 CHEMBL425184
ZINC ZINC00603195 ZINC03794622
PUBCHEM 10007293 10007294 10052840 10369855 10392339
10414756 10414757 10437144 11191377 11227255 23673078
23697536 25235430 25273612 40466931 4410 44398982
51038278 9850037 9850038 9984611


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