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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)=33.2678 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: 0.0475288 | Sterimol/B1: 2.7842 | Sterimol/B2: 3.97595 | Sterimol/B3: 4.22031 | |||
| Sterimol/B4: 4.65448 | Sterimol/L: 18.0584 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 549.631 | Positive charged surface: 437.279 | Negative charged surface: 112.352 | Volume: 272.875 | |||
| Hydrophobic surface: 286.965 | Hydrophilic surface: 262.666 | |||||
| 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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