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| SMILES: | OCC(N)(CCCC([NH3+])C(=O)NC(C(=O)[O-])C)C(=O)[O-] |
| InChI: | InChI=1/C11H21N3O6/c1-6(9(17)18)14-8(16)7(12)3-2-4-11(13,5-15)10(19)20/h6-7,15H,2-5,12-13H2,1H3,(H,14,16)(H,17,18)(H,19,20)/p-1/t6-,7+,11-/m1/s1 |
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Potential Energy Epot(MMFF94)=49.629 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 290.296 g/mol | logS: -0.364 | SlogP: -5.5385 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0836843 | Sterimol/B1: 2.29276 | Sterimol/B2: 3.4942 | Sterimol/B3: 4.74323 | |||
| Sterimol/B4: 5.2742 | Sterimol/L: 15.0124 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 515.175 | Positive charged surface: 319.554 | Negative charged surface: 195.621 | Volume: 259.375 | |||
| Hydrophobic surface: 180.393 | Hydrophilic surface: 334.782 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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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