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| SMILES: | O=C(NC(CCC(=O)[O-])C(=O)[O-])C(NC(=O)CCC([NH3+])C(=O)[O-])CC C(=O)[O-] |
| InChI: | InChI=1/C15H23N3O10/c16-7(14(25)26)1-4-10(19)17-8(2-5-11(20)21)13(24)18-9(15(27)28)3-6-12(22)23/h7-9H,1-6,16H2,(H,17,19)(H,18,24)(H,20,21)(H,22,23)(H,25,26)(H,27,28)/p-3/t7-,8-,9+/m0/s1 |
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Potential Energy Epot(MMFF94)=52.594 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 402.336 g/mol | logS: -0.87888 | SlogP: -8.0933 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0709541 | Sterimol/B1: 3.6088 | Sterimol/B2: 4.30051 | Sterimol/B3: 5.41528 | |||
| Sterimol/B4: 7.68982 | Sterimol/L: 17.7295 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 647.109 | Positive charged surface: 319.133 | Negative charged surface: 327.976 | Volume: 338.375 | |||
| Hydrophobic surface: 177.337 | Hydrophilic surface: 469.772 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 8 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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