 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | P(OC1C(O)C(OC1CO)n1c2cc(C)c(cc2nc1)C)(=O)([O-])[O-] |
| InChI: | InChI=1/C14H19N2O7P/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-12(18)13(11(5-17)22-14)23-24(19,20)21/h3-4,6,11-14,17-18H,5H2,1-2H3,(H2,19,20,21)/p-2/t11-,12-,13+,14-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=18.585 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 356.271 g/mol | logS: -2.14164 | SlogP: -1.85706 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0606309 | Sterimol/B1: 3.40146 | Sterimol/B2: 3.83366 | Sterimol/B3: 4.57818 | |||
| Sterimol/B4: 5.23536 | Sterimol/L: 14.1896 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 539.009 | Positive charged surface: 286.63 | Negative charged surface: 252.379 | Volume: 292.5 | |||
| Hydrophobic surface: 327.983 | Hydrophilic surface: 211.026 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 3 | Basic groups: 0 | |||
| 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: 1 | ||||
|
