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| SMILES: | O=C([O-])C1(C2CC=C3C(CCC(C3)(C=C)C)C2(CCC1)C)C |
| InChI: | InChI=1/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,7,15-16H,1,6,8-13H2,2-4H3,(H,21,22)/p-1/t15-,16-,18+,19-,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=87.1597 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 301.45 g/mol | logS: -6.17994 | SlogP: 3.8715 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.157709 | Sterimol/B1: 3.05836 | Sterimol/B2: 3.55167 | Sterimol/B3: 4.59821 | |||
| Sterimol/B4: 5.6329 | Sterimol/L: 14.7029 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 520.746 | Positive charged surface: 348.922 | Negative charged surface: 171.824 | Volume: 323 | |||
| Hydrophobic surface: 364.774 | Hydrophilic surface: 155.972 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 0 | 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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