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| SMILES: | OC1CC(=O)C(CCCCCCC(=O)[O-])C1\C=C\C(O)CCC(O)CC |
| InChI: | InChI=1/C20H34O6/c1-2-14(21)9-10-15(22)11-12-17-16(18(23)13-19(17)24)7-5-3-4-6-8-20(25)26/h11-12,14-17,19,21-22,24H,2-10,13H2,1H3,(H,25,26)/p-1/b12-11+/t14-,15-,16+,17+,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=26.3674 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 369.478 g/mol | logS: -2.38374 | SlogP: 1.1112 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0317937 | Sterimol/B1: 3.28482 | Sterimol/B2: 3.79281 | Sterimol/B3: 4.14303 | |||
| Sterimol/B4: 9.00373 | Sterimol/L: 22.1461 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 719.563 | Positive charged surface: 505.45 | Negative charged surface: 214.113 | Volume: 376.5 | |||
| Hydrophobic surface: 450.63 | Hydrophilic surface: 268.933 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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