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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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3
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Hydrogen bond donors
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1
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Rotatable bonds
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5
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Topological polar surface area
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55.76
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Molecular weight
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380.18
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XLogP
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4.75
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No. Lipinski's rules broken
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0
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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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SMILES / InChI / InChIKey
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Canonical SMILES
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OC1CC(COc2c(C)cc(cc2C(C2CCCCC2)Cl)C)OC(=O)C1
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Isomeric SMILES
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O[C@@H]1C[C@@H](COc2c(C)cc(cc2C(C2CCCCC2)Cl)C)OC(=O)C1
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InChI
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InChI=1S/C21H29ClO4/c1-13-8-14(2)21(25-12-17-10-16(23)11-19(24)26-17)18(9-13)20(22)15-6-4-3-5-7-15/h8-9,15-17,20,23H,3-7,10-12H2,1-2H3/t16-,17+,20?/m1/s1
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InChI Key
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JEIUHLQCZMJKSE-LIHHCBPRSA-N
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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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