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| SMILES: | O(C(=O)C)C1CC2C(C3(O)C1(CCC3=O)C)C(OC(=O)C)CC1CCCCC12C |
| InChI: | InChI=1/C23H34O6/c1-13(24)28-17-11-15-7-5-6-9-21(15,3)16-12-19(29-14(2)25)22(4)10-8-18(26)23(22,27)20(16)17/h15-17,19-20,27H,5-12H2,1-4H3/t15-,16+,17+,19-,20+,21+,22-,23-/m1/s1 |
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Potential Energy Epot(MMFF94)=125.379 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.519 g/mol | logS: -5.10597 | SlogP: 3.1864 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.159563 | Sterimol/B1: 2.01113 | Sterimol/B2: 3.37439 | Sterimol/B3: 4.24751 | |||
| Sterimol/B4: 11.2655 | Sterimol/L: 13.9511 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 606.981 | Positive charged surface: 408.983 | Negative charged surface: 197.998 | Volume: 390.125 | |||
| Hydrophobic surface: 481.643 | Hydrophilic surface: 125.338 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| 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.