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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)/p-1/b8-5- |
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Potential Energy Epot(MMFF94)=2.3439 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 325.301 g/mol | logS: -1.94396 | SlogP: -2.7955 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0289875 | Sterimol/B1: 2.16306 | Sterimol/B2: 2.31822 | Sterimol/B3: 4.03899 | |||
| Sterimol/B4: 8.96578 | Sterimol/L: 17.4207 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 576.754 | Positive charged surface: 356.388 | Negative charged surface: 220.367 | Volume: 283.75 | |||
| Hydrophobic surface: 261.339 | Hydrophilic surface: 315.415 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 2 | 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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