 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | P(OCC1OC(N2C(=CC(=O)NC2=O)C(=O)[O-])C(O)C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C10H13N2O11P/c13-5-1-3(9(16)17)12(10(18)11-5)8-7(15)6(14)4(23-8)2-22-24(19,20)21/h1,4,6-8,14-15H,2H2,(H,16,17)(H,11,13,18)(H2,19,20,21)/p-3/t4-,6+,7+,8+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=10.5121 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 365.167 g/mol | logS: -0.35736 | SlogP: -6.6062 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0776626 | Sterimol/B1: 3.16549 | Sterimol/B2: 3.64808 | Sterimol/B3: 4.08548 | |||
| Sterimol/B4: 5.02338 | Sterimol/L: 14.5749 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 490.475 | Positive charged surface: 199.586 | Negative charged surface: 290.889 | Volume: 255.375 | |||
| Hydrophobic surface: 110.878 | Hydrophilic surface: 379.597 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 5 | 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 | ||||
|
