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| SMILES: | P(OCC1OC(N2C=C(F)C(=O)NC2=O)CC1F)(=O)([O-])[O-] |
| InChI: | InChI=1/C9H11F2N2O7P/c10-4-1-7(20-6(4)3-19-21(16,17)18)13-2-5(11)8(14)12-9(13)15/h2,4,6-7H,1,3H2,(H,12,14,15)(H2,16,17,18)/p-2/t4-,6+,7+/m0/s1 |
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Potential Energy Epot(MMFF94)=-6.72788 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 326.148 g/mol | logS: -1.12205 | SlogP: -1.8939 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.161709 | Sterimol/B1: 2.38778 | Sterimol/B2: 4.1699 | Sterimol/B3: 4.76474 | |||
| Sterimol/B4: 5.19512 | Sterimol/L: 12.9972 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 462.441 | Positive charged surface: 184.819 | Negative charged surface: 277.622 | Volume: 227.25 | |||
| Hydrophobic surface: 170.92 | Hydrophilic surface: 291.521 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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