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| SMILES: | O(C(=O)C(CC)C)C1C2C(C=CC(C)C2CCC(O)CC(O)CC(O)=O)=CCC1 |
| InChI: | InChI=1/C23H36O6/c1-4-14(2)23(28)29-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-17(24)12-18(25)13-21(26)27/h6,8-9,14-15,17-20,22,24-25H,4-5,7,10-13H2,1-3H3,(H,26,27)/t14-,15-,17+,18+,19-,20+,22-/m1/s1 |
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Potential Energy Epot(MMFF94)=77.0735 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 408.535 g/mol | logS: -2.94882 | SlogP: 3.4696 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.115106 | Sterimol/B1: 2.50673 | Sterimol/B2: 4.15952 | Sterimol/B3: 4.68474 | |||
| Sterimol/B4: 11.5056 | Sterimol/L: 17.7461 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 712.867 | Positive charged surface: 488.912 | Negative charged surface: 223.955 | Volume: 411.5 | |||
| Hydrophobic surface: 456.186 | Hydrophilic surface: 256.681 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | 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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