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| SMILES: | OCC([NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CC(C)C)C(=O)[O-] |
| InChI: | InChI=1/C15H30N4O5/c1-9(2)7-12(15(23)24)19-14(22)11(5-3-4-6-16)18-13(21)10(17)8-20/h9-12,20H,3-8,16-17H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)/p+1/t10-,11-,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=52.5359 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 347.436 g/mol | logS: -1.4881 | SlogP: -4.233 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0733677 | Sterimol/B1: 2.49622 | Sterimol/B2: 4.7077 | Sterimol/B3: 6.41141 | |||
| Sterimol/B4: 7.00645 | Sterimol/L: 15.7384 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 659.227 | Positive charged surface: 507.501 | Negative charged surface: 151.726 | Volume: 347 | |||
| Hydrophobic surface: 310.86 | Hydrophilic surface: 348.367 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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: 0 | ||||
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