LigandBoxID:D06213

SMILES: CCCCCC(CCC1C(CC3Cc2c(cccc2CC31)OCC(=O)O)O)O

2D 3D

select 3D conformers:
SDF file MOL2 file

Suppliers' compound IDs

KEGG_DRUG
D06213

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C23H33O5 389.512 -1 2
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
5 5 3.5387 -4.4022
LOGS LOGP    
-6.2889 4.0057    

Links to the same SMILES compounds

LIGANDBOX D08628 D10430
CHEMBL CHEMBL1200414 CHEMBL1201254 CHEMBL1237119
ZINC ZINC03800475 ZINC05513434 ZINC14768461 ZINC42750008 ZINC42750010
ZINC44606629 ZINC44606632 ZINC44606635
PUBCHEM 11179459 11246284 12082163 12137347 23662327
23663413 23699700 24771830 44462752 44537972 44593999
44594428 44594429 44594570 44594571 44594572 44594573
44594574 44594715 44594716 44594717 44594718 44594719
44594855 44594856 44594857 44594858 44594859 44594998
44594999 44595000 44595001 44595142 44595991 51397021
51536600 52180789 52180790 52180791 52204036 52204037
52204038 52204039 52204040 53484652 54786 56602585
57029143 57415079 57415080 57752086 57752087 58851107
59072640 59096034 60155077 6336117 6918140 9800580


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