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| SMILES: | O=C(NC(CCCC[NH3+])C(=O)[O-])C(NC(=O)C([NH3+])C)C |
| InChI: | InChI=1/C12H24N4O4/c1-7(14)10(17)15-8(2)11(18)16-9(12(19)20)5-3-4-6-13/h7-9H,3-6,13-14H2,1-2H3,(H,15,17)(H,16,18)(H,19,20)/p+1/t7-,8-,9-/m0/s1 |
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Potential Energy Epot(MMFF94)=41.7166 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 289.356 g/mol | logS: -0.78564 | SlogP: -4.2316 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0493284 | Sterimol/B1: 3.00494 | Sterimol/B2: 3.05977 | Sterimol/B3: 3.16392 | |||
| Sterimol/B4: 8.66581 | Sterimol/L: 14.3207 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 570.844 | Positive charged surface: 426.696 | Negative charged surface: 144.148 | Volume: 285.75 | |||
| Hydrophobic surface: 250.136 | Hydrophilic surface: 320.708 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 2 | |||
| 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: 1 | ||||
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