 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C2C(OCC2OCC(OC)=O)C(NC(=O)CC(CC(=O)[O-])(C)C)C1 |
| InChI: | InChI=1/C16H25NO8/c1-16(2,5-12(19)20)4-11(18)17-9-6-24-15-10(7-25-14(9)15)23-8-13(21)22-3/h9-10,14-15H,4-8H2,1-3H3,(H,17,18)(H,19,20)/p-1/t9-,10+,14+,15+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=85.3466 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 358.367 g/mol | logS: -2.14922 | SlogP: -1.6167 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0528785 | Sterimol/B1: 2.53459 | Sterimol/B2: 3.14581 | Sterimol/B3: 4.69714 | |||
| Sterimol/B4: 5.1388 | Sterimol/L: 20.3973 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 612.047 | Positive charged surface: 426.348 | Negative charged surface: 185.698 | Volume: 324.875 | |||
| Hydrophobic surface: 380.899 | Hydrophilic surface: 231.148 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 2 | 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 | ||||
|
