compound 8 [PMID: 19191557]   Click here for help

GtoPdb Ligand ID: 3128

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 10
Topological polar surface area 147.81
Molecular weight 473.08
XLogP 3.12
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)Oc1ccccc1Cc1ccccc1)[O-]
Isomeric SMILES [O-]P(=O)(C(S(=O)(=O)[O-])CCCc1cccc(c1)Oc1ccccc1Cc1ccccc1)[O-]
InChI InChI=1S/C23H25O7PS/c24-31(25,26)23(32(27,28)29)15-7-11-19-10-6-13-21(17-19)30-22-14-5-4-12-20(22)16-18-8-2-1-3-9-18/h1-6,8-10,12-14,17,23H,7,11,15-16H2,(H2,24,25,26)(H,27,28,29)/p-3
InChI Key ZMOCESLEEQXYRI-UHFFFAOYSA-K
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Molecular structure representations generated using Open Babel