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| SMILES: | O(C(=O)C)C1CC2CCC3C(CCC(CC(C(=O)[O-])C)(C)C3CCC(=O)[O-])C2(C C1)C |
| InChI: | InChI=1/C25H40O6/c1-15(23(29)30)14-24(3)11-10-21-19(20(24)7-8-22(27)28)6-5-17-13-18(31-16(2)26)9-12-25(17,21)4/h15,17-21H,5-14H2,1-4H3,(H,27,28)(H,29,30)/p-2/t15-,17-,18-,19+,20-,21+,24-,25-/m0/s1 |
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Potential Energy Epot(MMFF94)=99.6942 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 434.573 g/mol | logS: -7.05618 | SlogP: 2.4732 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.104277 | Sterimol/B1: 4.10476 | Sterimol/B2: 4.11078 | Sterimol/B3: 4.743 | |||
| Sterimol/B4: 7.44779 | Sterimol/L: 18.852 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 676.486 | Positive charged surface: 422.308 | Negative charged surface: 254.178 | Volume: 436.625 | |||
| Hydrophobic surface: 443.217 | Hydrophilic surface: 233.269 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 4 | 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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