 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | P(OCC(O)C(O)C(O)CNc1ccccc1C(=O)[O-])(=O)([O-])[O-] |
| InChI: | InChI=1/C12H18NO9P/c14-9(11(16)10(15)6-22-23(19,20)21)5-13-8-4-2-1-3-7(8)12(17)18/h1-4,9-11,13-16H,5-6H2,(H,17,18)(H2,19,20,21)/p-3/t9-,10+,11-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=29.296 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 348.224 g/mol | logS: -0.53165 | SlogP: -4.6802 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0622612 | Sterimol/B1: 3.3464 | Sterimol/B2: 3.39475 | Sterimol/B3: 4.2823 | |||
| Sterimol/B4: 5.77831 | Sterimol/L: 16.39 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 526.251 | Positive charged surface: 246.527 | Negative charged surface: 279.724 | Volume: 270.75 | |||
| Hydrophobic surface: 253.629 | Hydrophilic surface: 272.622 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 5 | 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: 0 | ||||
|
