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| SMILES: | P(OC1CC(OC1COP(=O)([O-])[O-])N1C=C(F)C(=O)NC1=O)(=O)([O-])[O -] |
| InChI: | InChI=1/C9H13FN2O11P2/c10-4-2-12(9(14)11-8(4)13)7-1-5(23-25(18,19)20)6(22-7)3-21-24(15,16)17/h2,5-7H,1,3H2,(H,11,13,14)(H2,15,16,17)(H2,18,19,20)/p-4/t5-,6+,7-/m1/s1 |
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Potential Energy Epot(MMFF94)=1.0582 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 402.12 g/mol | logS: -0.52644 | SlogP: -5.5082 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.134248 | Sterimol/B1: 2.63034 | Sterimol/B2: 4.16353 | Sterimol/B3: 4.38643 | |||
| Sterimol/B4: 8.49028 | Sterimol/L: 14.5792 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 543.536 | Positive charged surface: 185.021 | Negative charged surface: 358.515 | Volume: 266.375 | |||
| Hydrophobic surface: 159.376 | Hydrophilic surface: 384.16 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 6 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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