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| SMILES: | O=C(NCC(=O)[O-])C(NC(=O)CCC([NH3+])C(=O)[O-])CCC(=O)NO |
| InChI: | InChI=1/C12H20N4O8/c13-6(12(22)23)1-3-8(17)15-7(2-4-9(18)16-24)11(21)14-5-10(19)20/h6-7,24H,1-5,13H2,(H,14,21)(H,15,17)(H,16,18)(H,19,20)(H,22,23)/p-1/t6-,7-/m0/s1 |
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Potential Energy Epot(MMFF94)=40.2255 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 347.304 g/mol | logS: -0.36456 | SlogP: -6.2365 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0517922 | Sterimol/B1: 3.23621 | Sterimol/B2: 3.36485 | Sterimol/B3: 4.53819 | |||
| Sterimol/B4: 7.85965 | Sterimol/L: 17.4724 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 599.325 | Positive charged surface: 344.551 | Negative charged surface: 254.774 | Volume: 293.875 | |||
| Hydrophobic surface: 163.082 | Hydrophilic surface: 436.243 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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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