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| SMILES: | O(C(=O)C)C1C2(C(CC1CC(=O)[O-])C1C(CC2)C2(C(CC(OC(=O)C)CC2)CC 1)C)C |
| InChI: | InChI=1/C25H38O6/c1-14(26)30-18-7-9-24(3)17(13-18)5-6-19-20(24)8-10-25(4)21(19)11-16(12-22(28)29)23(25)31-15(2)27/h16-21,23H,5-13H2,1-4H3,(H,28,29)/p-1/t16-,17-,18-,19-,20+,21-,23+,24+,25-/m1/s1 |
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Potential Energy Epot(MMFF94)=95.1728 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 433.565 g/mol | logS: -5.90133 | SlogP: 3.2586 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.193813 | Sterimol/B1: 2.27326 | Sterimol/B2: 5.09095 | Sterimol/B3: 5.45604 | |||
| Sterimol/B4: 8.00939 | Sterimol/L: 17.6318 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 681.183 | Positive charged surface: 445.85 | Negative charged surface: 235.334 | Volume: 430.25 | |||
| Hydrophobic surface: 492.112 | Hydrophilic surface: 189.071 | |||||
| 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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