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| SMILES: | O1C(CO)C(O)C(O)C(NC(=O)C)C1OCC(N)C(O)=O |
| InChI: | InChI=1/C11H20N2O8/c1-4(15)13-7-9(17)8(16)6(2-14)21-11(7)20-3-5(12)10(18)19/h5-9,11,14,16-17H,2-3,12H2,1H3,(H,13,15)(H,18,19)/t5-,6-,7-,8+,9+,11-/m0/s1 |
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Potential Energy Epot(MMFF94)=87.2454 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 308.287 g/mol | logS: 0.8351 | SlogP: -3.6414 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.106653 | Sterimol/B1: 2.21191 | Sterimol/B2: 3.30318 | Sterimol/B3: 3.52323 | |||
| Sterimol/B4: 9.82847 | Sterimol/L: 12.2031 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 516.538 | Positive charged surface: 365.606 | Negative charged surface: 150.932 | Volume: 264.25 | |||
| Hydrophobic surface: 219.777 | Hydrophilic surface: 296.761 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 9 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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: no related molecules available.