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| SMILES: | O1C(CO)C(O)C(O)C1N1C=CC(=NC1=O)NCCC[NH+]1CCOCC1 |
| InChI: | InChI=1/C16H26N4O6/c21-10-11-13(22)14(23)15(26-11)20-5-2-12(18-16(20)24)17-3-1-4-19-6-8-25-9-7-19/h2,5,11,13-15,21-23H,1,3-4,6-10H2,(H,17,18,24)/p+1/t11-,13+,14-,15+/m0/s1 |
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Potential Energy Epot(MMFF94)=63.8933 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 371.414 g/mol | logS: -0.33317 | SlogP: -3.332 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0363382 | Sterimol/B1: 2.50655 | Sterimol/B2: 2.5595 | Sterimol/B3: 4.69027 | |||
| Sterimol/B4: 5.58378 | Sterimol/L: 20.3463 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 635.203 | Positive charged surface: 493.884 | Negative charged surface: 141.319 | Volume: 340.625 | |||
| Hydrophobic surface: 398.177 | Hydrophilic surface: 237.026 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| 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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