 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(C(O)C(O)CO)C(NC(=O)C)C(O)CC1(Oc1ccccc1)C(O)=O |
| InChI: | InChI=1/C17H23NO9/c1-9(20)18-13-11(21)7-17(16(24)25,26-10-5-3-2-4-6-10)27-15(13)14(23)12(22)8-19/h2-6,11-15,19,21-23H,7-8H2,1H3,(H,18,20)(H,24,25)/t11-,12-,13+,14-,15+,17-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=151.095 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 385.369 g/mol | logS: -1.35008 | SlogP: -1.7851 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.26873 | Sterimol/B1: 3.79629 | Sterimol/B2: 5.71148 | Sterimol/B3: 6.08708 | |||
| Sterimol/B4: 6.21639 | Sterimol/L: 14.6836 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 579.01 | Positive charged surface: 392.629 | Negative charged surface: 186.381 | Volume: 334.875 | |||
| Hydrophobic surface: 336.889 | Hydrophilic surface: 242.121 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 9 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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
