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| SMILES: | OC1C2=CC(=O)CCC2(C2C(C3CCC(C(=O)[O-])C3(CC2)C)C1)C |
| InChI: | InChI=1/C20H28O4/c1-19-8-6-14-12(13(19)3-4-15(19)18(23)24)10-17(22)16-9-11(21)5-7-20(14,16)2/h9,12-15,17,22H,3-8,10H2,1-2H3,(H,23,24)/p-1/t12-,13+,14+,15-,17+,19+,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=81.9387 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 331.432 g/mol | logS: -4.59492 | SlogP: 1.8552 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.170773 | Sterimol/B1: 2.05529 | Sterimol/B2: 4.08222 | Sterimol/B3: 4.99402 | |||
| Sterimol/B4: 5.92365 | Sterimol/L: 15.0556 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 517.514 | Positive charged surface: 340.094 | Negative charged surface: 177.42 | Volume: 327.875 | |||
| Hydrophobic surface: 336.377 | Hydrophilic surface: 181.137 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | 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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