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| SMILES: | OC1CC(O)C(C\C=C/CCCC(=O)[O-])C1CCC(=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/h4,7,16-19,22-23H,2-3,5-6,8-14H2,1H3,(H,24,25)/p-1/b7-4-/t16-,17-,18+,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=36.4343 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 353.479 g/mol | logS: -3.40855 | SlogP: 2.1404 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0339755 | Sterimol/B1: 3.04716 | Sterimol/B2: 3.41873 | Sterimol/B3: 6.3745 | |||
| Sterimol/B4: 8.50929 | Sterimol/L: 18.6992 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 706.198 | Positive charged surface: 495.798 | Negative charged surface: 210.4 | Volume: 371.625 | |||
| Hydrophobic surface: 464.629 | Hydrophilic surface: 241.569 | |||||
| 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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