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| SMILES: | O(C(=O)C)C1CC2C(CCC3(C2CCC3=O)C)C2(CCC(=O)CC12O)C |
| InChI: | InChI=1/C21H30O5/c1-12(22)26-18-10-14-15-4-5-17(24)19(15,2)8-7-16(14)20(3)9-6-13(23)11-21(18,20)25/h14-16,18,25H,4-11H2,1-3H3/t14-,15+,16+,18-,19-,20-,21+/m1/s1 |
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Potential Energy Epot(MMFF94)=140.642 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 362.466 g/mol | logS: -2.49499 | SlogP: 2.8238 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.296061 | Sterimol/B1: 2.43384 | Sterimol/B2: 3.11994 | Sterimol/B3: 5.1838 | |||
| Sterimol/B4: 9.297 | Sterimol/L: 12.8443 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 528.965 | Positive charged surface: 342.471 | Negative charged surface: 186.494 | Volume: 345.375 | |||
| Hydrophobic surface: 368.567 | Hydrophilic surface: 160.398 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.