 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | Clc1cc2n(cnc2cc1Cl)C1OC(COP(=O)([O-])[O-])C(O)C1[O-] |
| InChI: | InChI=1/C12H12Cl2N2O7P/c13-5-1-7-8(2-6(5)14)16(4-15-7)12-11(18)10(17)9(23-12)3-22-24(19,20)21/h1-2,4,9-12,17H,3H2,(H2,19,20,21)/q-1/p-2/t9-,10-,11-,12-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=55.4871 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 396.099 g/mol | logS: -2.7339 | SlogP: -0.7289 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0467287 | Sterimol/B1: 2.69617 | Sterimol/B2: 2.91695 | Sterimol/B3: 3.13726 | |||
| Sterimol/B4: 6.71226 | Sterimol/L: 16.1672 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 535.013 | Positive charged surface: 178.007 | Negative charged surface: 357.006 | Volume: 286.375 | |||
| Hydrophobic surface: 300.816 | Hydrophilic surface: 234.197 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 4 | 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 | ||||
|
