LigandBoxID:D00970

SMILES: COc1ccc2cc(C(C(=O)O)C)ccc2c1

2D 3D

select 3D conformers:
SDF file MOL2 file

Suppliers' compound IDs

KEGG_DRUG
D00970

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C14H13O3 229.255 -1 0
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
3 1 2.3291 -4.4814
LOGS LOGP    
-1.6352 3.6045    

Links to the same SMILES compounds

LIGANDBOX C01517 D00118 HTS1306-00003884 HTS1306-00067987 HTS1306-03897643
PDB_NPS PDB_NPX
CHEMBL CHEMBL1200806 CHEMBL1256284 CHEMBL12952 CHEMBL154 CHEMBL1618254
CHEMBL1903819 CHEMBL333643
ZINC ZINC00105216 ZINC00113439
PUBCHEM 10111839 10136903 10136904 10136905 10138220
10160530 10179129 10181828 10201006 10263296 10275089
10295612 10451726 11046367 11218513 11270657 11281564
11317877 11333724 11500655 11539004 1301 1302
156390 156391 15974655 169118 17751315 185019
20981193 21124755 21136073 21412588 22848172 23675324
23681059 23689674 23690939 24795896 24795899 24847842
25033433 359427 44147054 44153896 44208596 44347127
44512366 46218269 4636602 46866601 49849423 49849424
51000946 53236394 53303984 53463233 53729531 56841568
57346370 58173622 58173627 59014950 59014952 59014954
59014958 59014960 59014962 59014970 59014977 59014979
59014985 59014987 59014996 59015000 59015003 59015009
59015013 59015014 59015015 59015016 59015017 59015018
59015022 59015024 59015026 59015027 59015030 59015031
6925666 6926388 9798537 9805280 9805637 9820924
9837916 9840480 9863649 9887301 9915846 9926850
9932136 9951590


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