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| SMILES: | OCC1CC2C(C=C1C(C)C)=CCC1C(CCCC12C)(C(=O)[O-])C |
| InChI: | InChI=1/C21H32O3/c1-13(2)16-10-14-6-7-18-20(3,17(14)11-15(16)12-22)8-5-9-21(18,4)19(23)24/h6,10,13,15,17-18,22H,5,7-9,11-12H2,1-4H3,(H,23,24)/p-1/t15-,17-,18-,20+,21-/m1/s1 |
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Potential Energy Epot(MMFF94)=77.7612 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 331.476 g/mol | logS: -4.86822 | SlogP: 3.0899 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.145072 | Sterimol/B1: 3.18705 | Sterimol/B2: 4.29494 | Sterimol/B3: 4.39184 | |||
| Sterimol/B4: 5.35025 | Sterimol/L: 14.592 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 553.859 | Positive charged surface: 391.141 | Negative charged surface: 162.718 | Volume: 348.25 | |||
| Hydrophobic surface: 389.492 | Hydrophilic surface: 164.367 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | 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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