 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | ClC1C(O)C(OC1N1C=CC(=O)NC1=O)COP(=O)([O-])[O-] |
| InChI: | InChI=1/C9H12ClN2O8P/c10-6-7(14)4(3-19-21(16,17)18)20-8(6)12-2-1-5(13)11-9(12)15/h1-2,4,6-8,14H,3H2,(H,11,13,15)(H2,16,17,18)/p-2/t4-,6-,7-,8+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=-2.53537 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 340.612 g/mol | logS: -0.77009 | SlogP: -3.0599 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.12807 | Sterimol/B1: 2.34963 | Sterimol/B2: 2.8755 | Sterimol/B3: 5.21349 | |||
| Sterimol/B4: 5.54871 | Sterimol/L: 14.8239 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 477.548 | Positive charged surface: 190.941 | Negative charged surface: 286.607 | Volume: 244.5 | |||
| Hydrophobic surface: 133.188 | Hydrophilic surface: 344.36 | |||||
| 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 | ||||
|
