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| SMILES: | FC1=CN(C2OC(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C2[NH3+])C(=O)NC1=O |
| InChI: | InChI=1/C16H20FN3O9/c1-6(21)26-5-10-12(27-7(2)22)13(28-8(3)23)11(18)15(29-10)20-4-9(17)14(24)19-16(20)25/h4,10-13,15H,5,18H2,1-3H3,(H,19,24,25)/p+1/t10-,11-,12-,13+,15+/m0/s1 |
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Potential Energy Epot(MMFF94)=20.6789 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 418.354 g/mol | logS: -1.78207 | SlogP: -1.7801 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.289074 | Sterimol/B1: 2.73366 | Sterimol/B2: 4.22328 | Sterimol/B3: 4.52328 | |||
| Sterimol/B4: 9.90543 | Sterimol/L: 13.0276 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 610.803 | Positive charged surface: 355.498 | Negative charged surface: 255.306 | Volume: 344 | |||
| Hydrophobic surface: 364.631 | Hydrophilic surface: 246.172 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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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