 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | P(OCc1cncc(O)c1\C=N\C(Cc1ccc(O)cc1)C(=O)[O-])(=O)([O-])[O-] |
| InChI: | InChI=1/C16H17N2O8P/c19-12-3-1-10(2-4-12)5-14(16(21)22)18-7-13-11(6-17-8-15(13)20)9-26-27(23,24)25/h1-4,6-8,14,19-20H,5,9H2,(H,21,22)(H2,23,24,25)/p-3/b18-7+/t14-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=51.8146 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 393.268 g/mol | logS: -1.29102 | SlogP: -2.18563 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.28268 | Sterimol/B1: 3.98679 | Sterimol/B2: 4.47311 | Sterimol/B3: 5.53251 | |||
| Sterimol/B4: 6.72475 | Sterimol/L: 13.3146 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 599.217 | Positive charged surface: 287.769 | Negative charged surface: 311.448 | Volume: 320.625 | |||
| Hydrophobic surface: 284.413 | Hydrophilic surface: 314.804 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 5 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
