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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)=-7.1643 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: 0.0730417 | Sterimol/B1: 2.80453 | Sterimol/B2: 3.24118 | Sterimol/B3: 3.65602 | |||
| Sterimol/B4: 6.42874 | Sterimol/L: 13.2654 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 468.881 | Positive charged surface: 204.615 | Negative charged surface: 264.266 | Volume: 233.125 | |||
| Hydrophobic surface: 154.759 | Hydrophilic surface: 314.122 | |||||
| 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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