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| SMILES: | O=C(NC(CCC(=O)[O-])C(=O)[O-])C(NC(=O)C([NH3+])CC(C)C)CC(C)C |
| InChI: | InChI=1/C17H31N3O6/c1-9(2)7-11(18)15(23)20-13(8-10(3)4)16(24)19-12(17(25)26)5-6-14(21)22/h9-13H,5-8,18H2,1-4H3,(H,19,24)(H,20,23)(H,21,22)(H,25,26)/p-1/t11-,12-,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=63.0207 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 372.442 g/mol | logS: -3.31776 | SlogP: -3.0613 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.113851 | Sterimol/B1: 3.48229 | Sterimol/B2: 3.68115 | Sterimol/B3: 5.52585 | |||
| Sterimol/B4: 9.4387 | Sterimol/L: 15.176 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 663.06 | Positive charged surface: 423.045 | Negative charged surface: 240.015 | Volume: 364.375 | |||
| Hydrophobic surface: 320.751 | Hydrophilic surface: 342.309 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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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