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| SMILES: | O=C([O-])C1C2C(CCC2)c2c([nH]c3c2cccc3)C1 |
| InChI: | InChI=1/C16H17NO2/c18-16(19)12-8-14-15(10-6-3-5-9(10)12)11-4-1-2-7-13(11)17-14/h1-2,4,7,9-10,12,17H,3,5-6,8H2,(H,18,19)/p-1/t9-,10+,12+/m1/s1 |
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Potential Energy Epot(MMFF94)=39.6186 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 254.309 g/mol | logS: -3.70476 | SlogP: 1.97377 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.112314 | Sterimol/B1: 2.92591 | Sterimol/B2: 3.66956 | Sterimol/B3: 3.90409 | |||
| Sterimol/B4: 5.36027 | Sterimol/L: 13.5414 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 450.695 | Positive charged surface: 279.921 | Negative charged surface: 166.93 | Volume: 247.375 | |||
| Hydrophobic surface: 346.112 | Hydrophilic surface: 104.583 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 0 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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