LigandBoxID:D05095

SMILES: COc1c(c2COC(c2c(c1CC=C(CCC(=O)O)C)O)=O)C

2D 3D

SDF file MOL2 file

Suppliers' compound IDs

KEGG_DRUG
D05095

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C17H19O6 319.333 -1 1
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
6 0 1.0239 -4.2787
LOGS LOGP    
1.1103 2.1386    

Links to the same SMILES compounds

LIGANDBOX D05096 HTS1306-00119329 HTS1306-01326586 PDB_MOA
CHEMBL CHEMBL866
ZINC ZINC00001758 ZINC02014826
PUBCHEM 10403838 11374313 11411441 11468938 11970163
11972576 20839816 22486774 23665584 24190865 24750802
42612949 42613915 4272 44256378 446541 45039976
49767793 49849463 5279619 53432481 57369301 58657603
59081053 6444343 6473751 6475070 6475541 6475542
6475543 6475544 6475545 6475546 6475861 6475862
6478861 6478984 6479183 6479184 6480420 6480421
6481195 6481196 6481199 671222 6918995 9798205


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