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| SMILES: | O=C([O-])CC(C1CCCCC1)c1c2c([nH]c1)c(ccc2)CC |
| InChI: | InChI=1/C19H25NO2/c1-2-13-9-6-10-15-17(12-20-19(13)15)16(11-18(21)22)14-7-4-3-5-8-14/h6,9-10,12,14,16,20H,2-5,7-8,11H2,1H3,(H,21,22)/p-1/t16-/m1/s1 |
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Potential Energy Epot(MMFF94)=31.5262 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 298.406 g/mol | logS: -5.51299 | SlogP: 3.53417 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.151207 | Sterimol/B1: 2.73163 | Sterimol/B2: 3.53394 | Sterimol/B3: 5.4265 | |||
| Sterimol/B4: 8.1807 | Sterimol/L: 14.4816 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 545.5 | Positive charged surface: 365.632 | Negative charged surface: 178.766 | Volume: 312.25 | |||
| Hydrophobic surface: 417.035 | Hydrophilic surface: 128.465 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 0 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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