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| SMILES: | O1C(CO)C(O)C(O)C(NC(=O)CN)C1O |
| InChI: | InChI=1/C8H16N2O6/c9-1-4(12)10-5-7(14)6(13)3(2-11)16-8(5)15/h3,5-8,11,13-15H,1-2,9H2,(H,10,12)/t3-,5-,6-,7+,8+/m0/s1 |
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Potential Energy Epot(MMFF94)=78.1859 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 236.224 g/mol | logS: 1.18348 | SlogP: -4.1388 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0949274 | Sterimol/B1: 2.66836 | Sterimol/B2: 2.92336 | Sterimol/B3: 3.94679 | |||
| Sterimol/B4: 4.50078 | Sterimol/L: 13.9086 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 428.595 | Positive charged surface: 335.859 | Negative charged surface: 92.7358 | Volume: 201.375 | |||
| Hydrophobic surface: 151.695 | Hydrophilic surface: 276.9 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| 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: 0 | ||||
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Ions/Tautomers related molecules
