ONO-AE1-437   

GtoPdb Ligand ID: 8541

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 13
Topological polar surface area 129.36
Molecular weight 436.19
XLogP 1.66
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES COCc1cccc(c1)CC(C=CC1C(O)CC(=O)C1CCSCCCC(=O)O)O
Isomeric SMILES COCc1cccc(c1)C[C@@H](/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCSCCCC(=O)O)O
InChI InChI=1S/C23H32O6S/c1-29-15-17-5-2-4-16(12-17)13-18(24)7-8-19-20(22(26)14-21(19)25)9-11-30-10-3-6-23(27)28/h2,4-5,7-8,12,18-21,24-25H,3,6,9-11,13-15H2,1H3,(H,27,28)/b8-7+/t18-,19-,20-,21-/m1/s1
InChI Key ORSJUPRAHPZYRL-XHTUOEPPSA-N