compound 32 [PMID: 19191557]   Click here for help

GtoPdb Ligand ID: 3123

Compound class: Synthetic organic
Comment: ChEMBL represents this compound without the charges.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 0
Rotatable bonds 8
Topological polar surface area 160.95
Molecular weight 423.03
XLogP 1.41
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES [O-]P(=O)(C(S(=O)(=O)[O-])CCCc1cccc(c1)Oc1ccc2c(c1)cco2)[O-]
Isomeric SMILES [O-]P(=O)(C(S(=O)(=O)[O-])CCCc1cccc(c1)Oc1ccc2c(c1)cco2)[O-]
InChI InChI=1S/C18H19O8PS/c19-27(20,21)18(28(22,23)24)6-2-4-13-3-1-5-15(11-13)26-16-7-8-17-14(12-16)9-10-25-17/h1,3,5,7-12,18H,2,4,6H2,(H2,19,20,21)(H,22,23,24)/p-3
InChI Key ILJWMHLLBUNHIQ-UHFFFAOYSA-K
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Molecular structure representations generated using Open Babel