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| SMILES: | OC1CC(=O)C(CCCCCCC(=O)[O-])C1\C=C\C(O)CCCCC |
| InChI: | InChI=1/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/p-1/b13-12+/t15-,16-,17+,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=21.3594 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 353.479 g/mol | logS: -3.7284 | SlogP: 2.1404 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0316851 | Sterimol/B1: 3.05082 | Sterimol/B2: 3.57044 | Sterimol/B3: 4.35096 | |||
| Sterimol/B4: 9.12377 | Sterimol/L: 22.0492 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 713.895 | Positive charged surface: 512.423 | Negative charged surface: 201.472 | Volume: 369.5 | |||
| Hydrophobic surface: 473.955 | Hydrophilic surface: 239.94 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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