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| SMILES: | O1C(CO)C(O)C(O)C(NC(=O)CCCCC[NH3+])C1O |
| InChI: | InChI=1/C12H24N2O6/c13-5-3-1-2-4-8(16)14-9-11(18)10(17)7(6-15)20-12(9)19/h7,9-12,15,17-19H,1-6,13H2,(H,14,16)/p+1/t7-,9-,10+,11+,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=43.1247 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 293.34 g/mol | logS: 0.72064 | SlogP: -3.2952 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0379303 | Sterimol/B1: 2.77855 | Sterimol/B2: 3.59051 | Sterimol/B3: 3.95805 | |||
| Sterimol/B4: 4.59112 | Sterimol/L: 18.5483 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 560.937 | Positive charged surface: 455.049 | Negative charged surface: 105.888 | Volume: 274.375 | |||
| Hydrophobic surface: 273.668 | Hydrophilic surface: 287.269 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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