LigandBoxID:D00996

SMILES: CNCC(c1ccc(c(c1)O)O)O

2D 3D

select 3D conformers:
SDF file MOL2 file

Suppliers' compound IDs

KEGG_DRUG
D00996

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C9H14NO3 184.215 1 5
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
3 1 -4.1658 -11.8240
LOGS LOGP    
-1.1873 0.9826    

Links to the same SMILES compounds

LIGANDBOX C00788 D00095 D02149 D05688 D05689
HTS1306-00117209 HTS1306-01354518 PDB_ALE PDB_XDE
CHEMBL CHEMBL1200818 CHEMBL1255663 CHEMBL1256958 CHEMBL1514380 CHEMBL1514721
CHEMBL1740 CHEMBL227634 CHEMBL42280 CHEMBL679
ZINC ZINC00039089 ZINC00039090
PUBCHEM 11588020 122037 12309655 181464 18529462
18674898 20839685 21827831 23275742 23276211 23276391
23616109 23616110 23616111 23616803 23618421 247704
24906312 307959 4102253 441411 45039139 450783
4866774 49849558 49849559 49849560 51038526 51038527
51371171 53426101 53447201 54346683 54676863 54716526
5702049 57343930 57350494 57485843 5815 5816
5924 6420088 6442611 6604103 6852374 6920143
6920144 838 89249 9489 9818256 9934981
9950382


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