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| SMILES: | O=C(NC(CCCC([NH3+])C(=O)[O-])C(=O)[O-])CCC(=O)[O-] |
| InChI: | InChI=1/C11H18N2O7/c12-6(10(17)18)2-1-3-7(11(19)20)13-8(14)4-5-9(15)16/h6-7H,1-5,12H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-2/t6-,7+/m0/s1 |
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Potential Energy Epot(MMFF94)=19.8853 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 288.256 g/mol | logS: -0.5681 | SlogP: -5.7181 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0773651 | Sterimol/B1: 2.98092 | Sterimol/B2: 3.53191 | Sterimol/B3: 5.93845 | |||
| Sterimol/B4: 5.94312 | Sterimol/L: 14.1235 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 503.483 | Positive charged surface: 274.627 | Negative charged surface: 228.856 | Volume: 248.875 | |||
| Hydrophobic surface: 158.178 | Hydrophilic surface: 345.305 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 6 | Basic groups: 1 | |||
| 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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