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| SMILES: | O=C([O-])C([NH2+]C(CCC(=O)[O-])C(=O)[O-])CCCNC(=[NH2+])N |
| InChI: | InChI=1/C11H20N4O6/c12-11(13)14-5-1-2-6(9(18)19)15-7(10(20)21)3-4-8(16)17/h6-7,15H,1-5H2,(H,16,17)(H,18,19)(H,20,21)(H4,12,13,14)/p-1/t6-,7-/m1/s1 |
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Potential Energy Epot(MMFF94)=-28.8935 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 303.295 g/mol | logS: -0.88534 | SlogP: -8.2395 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.081328 | Sterimol/B1: 4.3156 | Sterimol/B2: 4.40354 | Sterimol/B3: 4.4268 | |||
| Sterimol/B4: 5.34674 | Sterimol/L: 16.5922 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 542.034 | Positive charged surface: 327.413 | Negative charged surface: 214.621 | Volume: 270.125 | |||
| Hydrophobic surface: 146.572 | Hydrophilic surface: 395.462 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 0 | Acid groups: 6 | Basic groups: 4 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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