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| SMILES: | O=C(NC(C([N+](=O)[O-])CC(=O)[O-])C(=O)[O-])C([NH3+])CC(C)C |
| InChI: | InChI=1/C11H19N3O7/c1-5(2)3-6(12)10(17)13-9(11(18)19)7(14(20)21)4-8(15)16/h5-7,9H,3-4,12H2,1-2H3,(H,13,17)(H,15,16)(H,18,19)/p-1/t6-,7-,9-/m0/s1 |
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Potential Energy Epot(MMFF94)=-14.8496 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 304.279 g/mol | logS: -2.14471 | SlogP: -4.337 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.110782 | Sterimol/B1: 2.84644 | Sterimol/B2: 4.18726 | Sterimol/B3: 4.61431 | |||
| Sterimol/B4: 4.77234 | Sterimol/L: 14.942 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 496.393 | Positive charged surface: 254.727 | Negative charged surface: 241.666 | Volume: 260.5 | |||
| Hydrophobic surface: 181.877 | Hydrophilic surface: 314.516 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 4 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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