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| SMILES: | O(C=O)C1CC2CCC3C4CCC(C(CCC(=O)[O-])C)C4(C)C(=O)CC3C2(CC1)C |
| InChI: | InChI=1/C25H38O5/c1-15(4-9-23(28)29)19-7-8-20-18-6-5-16-12-17(30-14-26)10-11-24(16,2)21(18)13-22(27)25(19,20)3/h14-21H,4-13H2,1-3H3,(H,28,29)/p-1/t15-,16-,17-,18+,19+,20-,21+,24-,25+/m0/s1 |
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Potential Energy Epot(MMFF94)=112.825 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 417.566 g/mol | logS: -6.29858 | SlogP: 3.5321 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.08927 | Sterimol/B1: 2.51466 | Sterimol/B2: 3.82366 | Sterimol/B3: 5.07338 | |||
| Sterimol/B4: 6.61988 | Sterimol/L: 19.1054 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 657.763 | Positive charged surface: 439.983 | Negative charged surface: 217.78 | Volume: 421.125 | |||
| Hydrophobic surface: 417.167 | Hydrophilic surface: 240.596 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| 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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