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| SMILES: | O=C(NCC(=O)[O-])C(NC(=O)CCC([NH3+])C(=O)[O-])CCC(=O)N(O)C |
| InChI: | InChI=1/C13H22N4O8/c1-17(25)10(19)5-3-8(12(22)15-6-11(20)21)16-9(18)4-2-7(14)13(23)24/h7-8,25H,2-6,14H2,1H3,(H,15,22)(H,16,18)(H,20,21)(H,23,24)/p-1/t7-,8+/m0/s1 |
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Potential Energy Epot(MMFF94)=45.5015 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 361.331 g/mol | logS: -0.25857 | SlogP: -5.8943 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0786205 | Sterimol/B1: 2.14856 | Sterimol/B2: 2.82594 | Sterimol/B3: 4.18523 | |||
| Sterimol/B4: 10.2279 | Sterimol/L: 17.6156 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 624.574 | Positive charged surface: 400.021 | Negative charged surface: 224.553 | Volume: 312.625 | |||
| Hydrophobic surface: 238.067 | Hydrophilic surface: 386.507 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 4 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| 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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