TOFA   Click here for help

GtoPdb Ligand ID: 5280

Compound class: Synthetic organic
Comment: TOFA inhibits acetyl-CoA carboxylase-induced fatty acid synthesis in human MCF-7 cells [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 15
Topological polar surface area 59.67
Molecular weight 324.23
XLogP 7.78
No. Lipinski's rules broken 2

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

SMILES / InChI / InChIKey
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Canonical SMILES CCCCCCCCCCCCCCOc1ccc(o1)C(=O)O
Isomeric SMILES CCCCCCCCCCCCCCOc1ccc(o1)C(=O)O
InChI InChI=1S/C19H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22-18-15-14-17(23-18)19(20)21/h14-15H,2-13,16H2,1H3,(H,20,21)
InChI Key CZRCFAOMWRAFIC-UHFFFAOYSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

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InChI standard key Download

Molecular structure representations generated using Open Babel