 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | P(OCC1OC([n+]2cc(ccc2)C(=O)N)C([O-])C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14H,5H2,(H2,12,16)(H2,17,18,19)/p-2/t7-,8+,9-,11-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=21.0207 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 332.205 g/mol | logS: 0.18479 | SlogP: -3.999 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0959346 | Sterimol/B1: 2.72424 | Sterimol/B2: 4.01883 | Sterimol/B3: 4.04786 | |||
| Sterimol/B4: 7.23375 | Sterimol/L: 12.7139 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 484.772 | Positive charged surface: 256.426 | Negative charged surface: 228.347 | Volume: 255.75 | |||
| Hydrophobic surface: 163.207 | Hydrophilic surface: 321.565 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 4 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
|
