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| SMILES: | O1CCCC1Cn1c2c(nc1C(NC(=O)C)C)cc(cc2)C(=O)[O-] |
| InChI: | InChI=1/C17H21N3O4/c1-10(18-11(2)21)16-19-14-8-12(17(22)23)5-6-15(14)20(16)9-13-4-3-7-24-13/h5-6,8,10,13H,3-4,7,9H2,1-2H3,(H,18,21)(H,22,23)/p-1/t10-,13-/m1/s1 |
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Potential Energy Epot(MMFF94)=29.4886 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 330.364 g/mol | logS: -2.93598 | SlogP: 1.1378 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.128779 | Sterimol/B1: 2.07088 | Sterimol/B2: 5.02771 | Sterimol/B3: 5.52907 | |||
| Sterimol/B4: 7.66255 | Sterimol/L: 14.3826 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 575.061 | Positive charged surface: 353.681 | Negative charged surface: 221.38 | Volume: 312.25 | |||
| Hydrophobic surface: 398.156 | Hydrophilic surface: 176.905 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | 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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