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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+/m1/s1 |
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Potential Energy Epot(MMFF94)=19.2327 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: 0.0806727 | Sterimol/B1: 3.12329 | Sterimol/B2: 3.1492 | Sterimol/B3: 5.93352 | |||
| Sterimol/B4: 6.37175 | Sterimol/L: 14.2856 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 500.629 | Positive charged surface: 267.987 | Negative charged surface: 232.642 | Volume: 247.75 | |||
| Hydrophobic surface: 155.459 | Hydrophilic surface: 345.17 | |||||
| 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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