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| SMILES: | OC1CC(=O)C(\C=C\C(O)C)C1C\C=C\CCCC(=O)[O-] |
| InChI: | InChI=1/C16H24O5/c1-11(17)8-9-13-12(14(18)10-15(13)19)6-4-2-3-5-7-16(20)21/h2,4,8-9,11-14,17-18H,3,5-7,10H2,1H3,(H,20,21)/p-1/b4-2+,9-8+/t11-,12+,13+,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=22.6849 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 295.355 g/mol | logS: -1.7634 | SlogP: 0.356 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.141557 | Sterimol/B1: 2.47321 | Sterimol/B2: 3.47049 | Sterimol/B3: 4.52316 | |||
| Sterimol/B4: 9.30482 | Sterimol/L: 15.3814 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 577.531 | Positive charged surface: 361.82 | Negative charged surface: 215.711 | Volume: 295.25 | |||
| Hydrophobic surface: 306.555 | Hydrophilic surface: 270.976 | |||||
| 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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