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| SMILES: | O=C1N(C(C(=O)NC(CC(C)C)C(O)=O)C)C(=O)Nc2c1cccc2 |
| InChI: | InChI=1/C17H21N3O5/c1-9(2)8-13(16(23)24)18-14(21)10(3)20-15(22)11-6-4-5-7-12(11)19-17(20)25/h4-7,9-10,13H,8H2,1-3H3,(H,18,21)(H,19,25)(H,23,24)/t10-,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=52.6772 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 347.371 g/mol | logS: -3.88695 | SlogP: 1.6783 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0991215 | Sterimol/B1: 2.57273 | Sterimol/B2: 4.0881 | Sterimol/B3: 4.10186 | |||
| Sterimol/B4: 6.95137 | Sterimol/L: 16.5965 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 586.73 | Positive charged surface: 358.9 | Negative charged surface: 227.83 | Volume: 319.625 | |||
| Hydrophobic surface: 343.24 | Hydrophilic surface: 243.49 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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
