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| SMILES: | OC1CCC2(C(CCC(=C)C2CC(O)\C(=C/CO)\C(=O)[O-])C1(CO)C)C |
| InChI: | InChI=1/C20H32O6/c1-12-4-5-16-19(2,8-6-17(24)20(16,3)11-22)14(12)10-15(23)13(7-9-21)18(25)26/h7,14-17,21-24H,1,4-6,8-11H2,2-3H3,(H,25,26)/p-1/b13-7-/t14-,15-,16+,17-,19+,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=57.4561 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 367.462 g/mol | logS: -3.00084 | SlogP: 0.148 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.118953 | Sterimol/B1: 1.99376 | Sterimol/B2: 5.33252 | Sterimol/B3: 5.67299 | |||
| Sterimol/B4: 5.91735 | Sterimol/L: 15.465 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 588.656 | Positive charged surface: 384.026 | Negative charged surface: 204.631 | Volume: 360.5 | |||
| Hydrophobic surface: 296.986 | Hydrophilic surface: 291.67 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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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