 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(CO)C(O)C(O)C(O)C1NC(=O)Nc1ccc(cc1)C(OCC)=O |
| InChI: | InChI=1/C16H22N2O8/c1-2-25-15(23)8-3-5-9(6-4-8)17-16(24)18-14-13(22)12(21)11(20)10(7-19)26-14/h3-6,10-14,19-22H,2,7H2,1H3,(H2,17,18,24)/t10-,11+,12+,13-,14-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=81.3861 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 370.358 g/mol | logS: -1.49918 | SlogP: -1.2153 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0306508 | Sterimol/B1: 3.37805 | Sterimol/B2: 3.49323 | Sterimol/B3: 3.88986 | |||
| Sterimol/B4: 6.12058 | Sterimol/L: 19.7782 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 648.669 | Positive charged surface: 452.045 | Negative charged surface: 196.624 | Volume: 326.25 | |||
| Hydrophobic surface: 353.675 | Hydrophilic surface: 294.994 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
Ions/Tautomers related molecules: no related molecules available.