 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| 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 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=16.4865 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: 0.0887632 | Sterimol/B1: 3.08447 | Sterimol/B2: 3.86032 | Sterimol/B3: 3.88952 | |||
| Sterimol/B4: 5.81058 | Sterimol/L: 14.4243 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 478.229 | Positive charged surface: 199.453 | Negative charged surface: 278.777 | Volume: 237.625 | |||
| Hydrophobic surface: 146.888 | Hydrophilic surface: 331.341 | |||||
| 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 | ||||
|
