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| SMILES: | O=C(NC(C(C)C)C(=O)NC(CC(=O)[O-])C(=O)[O-])C1[NH2+]CCC1 |
| InChI: | InChI=1/C14H23N3O6/c1-7(2)11(17-12(20)8-4-3-5-15-8)13(21)16-9(14(22)23)6-10(18)19/h7-9,11,15H,3-6H2,1-2H3,(H,16,21)(H,17,20)(H,18,19)(H,22,23)/p-1/t8-,9-,11-/m0/s1 |
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Potential Energy Epot(MMFF94)=63.5045 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 328.345 g/mol | logS: -1.35586 | SlogP: -4.7723 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.121274 | Sterimol/B1: 2.46905 | Sterimol/B2: 2.50823 | Sterimol/B3: 4.95952 | |||
| Sterimol/B4: 8.95898 | Sterimol/L: 14.5497 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 565.774 | Positive charged surface: 352.047 | Negative charged surface: 213.727 | Volume: 301 | |||
| Hydrophobic surface: 273.935 | Hydrophilic surface: 291.839 | |||||
| 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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