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| SMILES: | O(C(=O)CCC(=O)[O-])C1CCC2C3C(C4C(=CC(O)CC4)CC3)CCC12C |
| InChI: | InChI=1/C22H32O5/c1-22-11-10-16-15-5-3-14(23)12-13(15)2-4-17(16)18(22)6-7-19(22)27-21(26)9-8-20(24)25/h12,14-19,23H,2-11H2,1H3,(H,24,25)/p-1/t14-,15+,16-,17-,18+,19-,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=52.529 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 375.485 g/mol | logS: -4.36565 | SlogP: 2.3619 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.13698 | Sterimol/B1: 2.45073 | Sterimol/B2: 2.4627 | Sterimol/B3: 6.06451 | |||
| Sterimol/B4: 7.96584 | Sterimol/L: 17.8966 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 623.045 | Positive charged surface: 435.923 | Negative charged surface: 187.122 | Volume: 367.375 | |||
| Hydrophobic surface: 429.067 | Hydrophilic surface: 193.978 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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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