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| SMILES: | O1C2C(C3CCC(OC(=O)CC)C3(CC2(CCC(=O)[O-])C)C)CCC1=O |
| InChI: | InChI=1/C20H30O6/c1-4-16(23)25-14-7-6-13-12-5-8-17(24)26-18(12)19(2,10-9-15(21)22)11-20(13,14)3/h12-14,18H,4-11H2,1-3H3,(H,21,22)/p-1/t12-,13-,14-,18+,19-,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=73.8573 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 365.446 g/mol | logS: -2.80037 | SlogP: 1.9864 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.288304 | Sterimol/B1: 3.4755 | Sterimol/B2: 5.01458 | Sterimol/B3: 5.30028 | |||
| Sterimol/B4: 5.60181 | Sterimol/L: 14.0463 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 561.259 | Positive charged surface: 361.708 | Negative charged surface: 199.551 | Volume: 356.25 | |||
| Hydrophobic surface: 354.087 | Hydrophilic surface: 207.172 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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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