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| SMILES: | O(C(=O)CCC(=O)[O-])C1CCC2C3C(CCC12C)c1c(cc(O)cc1)CC3 |
| InChI: | InChI=1/C22H28O5/c1-22-11-10-16-15-5-3-14(23)12-13(15)2-4-17(16)18(22)6-7-19(22)27-21(26)9-8-20(24)25/h3,5,12,16-19,23H,2,4,6-11H2,1H3,(H,24,25)/p-1/t16-,17+,18-,19+,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=63.4432 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 371.453 g/mol | logS: -4.84923 | SlogP: 2.69017 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0697182 | Sterimol/B1: 2.27309 | Sterimol/B2: 4.10348 | Sterimol/B3: 4.60139 | |||
| Sterimol/B4: 5.95661 | Sterimol/L: 20.2009 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 617.731 | Positive charged surface: 403.249 | Negative charged surface: 214.482 | Volume: 360.5 | |||
| Hydrophobic surface: 431.172 | Hydrophilic surface: 186.559 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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