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| SMILES: | OC1CC2C(C=C1C(C)C)=CCC1C(CCCC12C)(C(=O)[O-])C |
| InChI: | InChI=1/C20H30O3/c1-12(2)14-10-13-6-7-17-19(3,15(13)11-16(14)21)8-5-9-20(17,4)18(22)23/h6,10,12,15-17,21H,5,7-9,11H2,1-4H3,(H,22,23)/p-1/t15-,16+,17-,19+,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=68.3965 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 317.449 g/mol | logS: -4.48484 | SlogP: 2.8423 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.125798 | Sterimol/B1: 3.61759 | Sterimol/B2: 3.74931 | Sterimol/B3: 5.00782 | |||
| Sterimol/B4: 5.06133 | Sterimol/L: 14.9446 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 540.857 | Positive charged surface: 368.378 | Negative charged surface: 172.479 | Volume: 330.625 | |||
| Hydrophobic surface: 372.129 | Hydrophilic surface: 168.728 | |||||
| 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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