LigandBoxID:D05045

SMILES: NC(C1=C(C(C4CC2Cc3c(ccc(c3C(C2=C(C4(C1=O)O)O)=O)O)N(C)C)N(C)C)O)=O

2D 3D

select 3D conformers:
SDF file MOL2 file

Suppliers' compound IDs

KEGG_DRUG
D05045

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C23H28N3O7 458.491 1 7
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
7 4 -4.7405 -10.4714
LOGS LOGP    
-3.4814 -0.5765    

Links to the same SMILES compounds

LIGANDBOX C07225 D00850 HTS1306-00919185 HTS1306-01354398 HTS1306-03152806
CHEMBL CHEMBL1399028 CHEMBL1515060 CHEMBL1619602
ZINC ZINC06566166 ZINC08691805 ZINC13783865 ZINC13783865 ZINC14879992
ZINC14879992 ZINC16186303 ZINC16186303 ZINC16186305 ZINC16186305 ZINC16186307
ZINC16186307 ZINC18272309 ZINC19800830 ZINC19800830 ZINC19800831 ZINC19800831
ZINC19800832 ZINC19800832 ZINC19800833 ZINC19800833 ZINC19868839 ZINC26955544
ZINC26955544 ZINC29240863 ZINC29240863 ZINC36372473 ZINC36372474 ZINC71273786
ZINC71273786


[Back to top page]