 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | P(OCc1c[nH+]c(C)c([O-])c1C[NH2+]CCCCC([NH3+])C(=O)[O-])(=O)( [O-])[O-] |
| InChI: | InChI=1/C14H24N3O7P/c1-9-13(18)11(10(6-17-9)8-24-25(21,22)23)7-16-5-3-2-4-12(15)14(19)20/h6,12,16,18H,2-5,7-8,15H2,1H3,(H,19,20)(H2,21,22,23)/p-1/t12-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=-78.6829 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 376.326 g/mol | logS: -0.26056 | SlogP: -4.64508 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0574108 | Sterimol/B1: 2.0855 | Sterimol/B2: 3.40117 | Sterimol/B3: 4.42708 | |||
| Sterimol/B4: 8.4668 | Sterimol/L: 17.0102 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 600.315 | Positive charged surface: 381.568 | Negative charged surface: 218.747 | Volume: 321.875 | |||
| Hydrophobic surface: 273.828 | Hydrophilic surface: 326.487 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 6 | Basic groups: 3 | |||
| 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: 0 | ||||
|
