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| SMILES: | P(OCC1OC(N2C=C(F)C(=O)NC2=O)CC1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C9H12FN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/p-2/t5-,6+,7-/m1/s1 |
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Potential Energy Epot(MMFF94)=6.69579 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 324.157 g/mol | logS: -0.59582 | SlogP: -3.291 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.113898 | Sterimol/B1: 2.31518 | Sterimol/B2: 3.7035 | Sterimol/B3: 4.52689 | |||
| Sterimol/B4: 6.14891 | Sterimol/L: 14.7136 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 484.503 | Positive charged surface: 212.695 | Negative charged surface: 271.809 | Volume: 231.375 | |||
| Hydrophobic surface: 172.378 | Hydrophilic surface: 312.125 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | 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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