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| SMILES: | P(OCC1OC(N2C=C(F)C(=O)NC2=O)C(O)C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C9H12FN2O9P/c10-3-1-12(9(16)11-7(3)15)8-6(14)5(13)4(21-8)2-20-22(17,18)19/h1,4-6,8,13-14H,2H2,(H,11,15,16)(H2,17,18,19)/p-2/t4-,5+,6-,8-/m0/s1 |
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Potential Energy Epot(MMFF94)=15.7355 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 340.156 g/mol | logS: -0.19151 | SlogP: -4.3202 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.089536 | Sterimol/B1: 3.44782 | Sterimol/B2: 3.78328 | Sterimol/B3: 3.859 | |||
| Sterimol/B4: 6.25323 | Sterimol/L: 14.6686 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 482.295 | Positive charged surface: 204.848 | Negative charged surface: 277.447 | Volume: 237.75 | |||
| Hydrophobic surface: 153.344 | Hydrophilic surface: 328.951 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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