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| SMILES: | O=C\1N(CCCC)C(=O)NC(=O)/C/1=C/NCC(=O)NCC(O)=O |
| InChI: | InChI=1/C13H18N4O6/c1-2-3-4-17-12(22)8(11(21)16-13(17)23)5-14-6-9(18)15-7-10(19)20/h5,14H,2-4,6-7H2,1H3,(H,15,18)(H,19,20)(H,16,21,23)/b8-5+ |
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Potential Energy Epot(MMFF94)=16.8124 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 326.309 g/mol | logS: -1.68351 | SlogP: -1.4608 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0223099 | Sterimol/B1: 2.29888 | Sterimol/B2: 2.3431 | Sterimol/B3: 4.311 | |||
| Sterimol/B4: 6.1549 | Sterimol/L: 20.622 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 583.635 | Positive charged surface: 387.792 | Negative charged surface: 195.844 | Volume: 283 | |||
| Hydrophobic surface: 258.314 | Hydrophilic surface: 325.321 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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