ONO-4057   Click here for help

GtoPdb Ligand ID: 6157

Synonyms: ONO 4057 | ONO-LB 457
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 17
Topological polar surface area 102.29
Molecular weight 470.23
XLogP 5.44
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc(cc1)C=CCCCCOc1cccc(c1CCC(=O)O)OCCCCC(=O)O
Isomeric SMILES COc1ccc(cc1)/C=C/CCCCOc1cccc(c1CCC(=O)O)OCCCCC(=O)O
InChI InChI=1S/C27H34O7/c1-32-22-15-13-21(14-16-22)9-4-2-3-6-19-33-24-10-8-11-25(23(24)17-18-27(30)31)34-20-7-5-12-26(28)29/h4,8-11,13-16H,2-3,5-7,12,17-20H2,1H3,(H,28,29)(H,30,31)/b9-4+
InChI Key JOPSSWGWLCLPPF-RUDMXATFSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-[2-(2-carboxyethyl)-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenoxy]pentanoic acid
Synonyms Click here for help
ONO 4057 | ONO-LB 457
Database Links Click here for help
CAS Registry No. 134578-96-4 (source: Scifinder)
ChEMBL Ligand CHEMBL422420
GtoPdb PubChem SID 178102778
PubChem CID 6438358
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