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| SMILES: | Oc1cc2CCC3C4CCC(C)C4(CCC3c2cc1)C |
| InChI: | InChI=1/C19H26O/c1-12-3-8-18-17-6-4-13-11-14(20)5-7-15(13)16(17)9-10-19(12,18)2/h5,7,11-12,16-18,20H,3-4,6,8-10H2,1-2H3/t12-,16+,17+,18+,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=110.166 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 270.416 g/mol | logS: -7.33207 | SlogP: 4.88437 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.111474 | Sterimol/B1: 2.27099 | Sterimol/B2: 3.22021 | Sterimol/B3: 5.1508 | |||
| Sterimol/B4: 5.3087 | Sterimol/L: 14.5548 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 484.4 | Positive charged surface: 346.218 | Negative charged surface: 138.182 | Volume: 286.875 | |||
| Hydrophobic surface: 399.929 | Hydrophilic surface: 84.471 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.