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| SMILES: | OC(=O)C1Nc2c(cc(NC(=O)C)cc2)C2C1CC=C2 |
| InChI: | InChI=1/C15H16N2O3/c1-8(18)16-9-5-6-13-12(7-9)10-3-2-4-11(10)14(17-13)15(19)20/h2-3,5-7,10-11,14,17H,4H2,1H3,(H,16,18)(H,19,20)/t10-,11-,14+/m0/s1 |
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Potential Energy Epot(MMFF94)=91.0023 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 272.304 g/mol | logS: -2.05797 | SlogP: 2.1834 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0687782 | Sterimol/B1: 3.35838 | Sterimol/B2: 3.6098 | Sterimol/B3: 4.34315 | |||
| Sterimol/B4: 5.332 | Sterimol/L: 14.4277 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 477.677 | Positive charged surface: 303.299 | Negative charged surface: 174.378 | Volume: 252.625 | |||
| Hydrophobic surface: 290.542 | Hydrophilic surface: 187.135 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 3 | Acid groups: 0 | 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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Ions/Tautomers related molecules
