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| SMILES: | O=C([O-])c1cc2c3CC(CCc3[nH]c2cc1)C(C)(C)C |
| InChI: | InChI=1/C17H21NO2/c1-17(2,3)11-5-7-15-13(9-11)12-8-10(16(19)20)4-6-14(12)18-15/h4,6,8,11,18H,5,7,9H2,1-3H3,(H,19,20)/p-1/t11-/m1/s1 |
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Potential Energy Epot(MMFF94)=53.001 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 270.352 g/mol | logS: -5.05432 | SlogP: 2.68234 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0639262 | Sterimol/B1: 2.00377 | Sterimol/B2: 4.44513 | Sterimol/B3: 4.71322 | |||
| Sterimol/B4: 5.73692 | Sterimol/L: 14.8087 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 504.339 | Positive charged surface: 309.608 | Negative charged surface: 188.922 | Volume: 275.75 | |||
| Hydrophobic surface: 342.867 | Hydrophilic surface: 161.472 | |||||
| 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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