 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1Nc1ccc(cc1)C(=O)[O-] |
| InChI: | InChI=1/C19H27NO12/c21-5-9-11(23)12(24)15(27)19(31-9)32-16-10(6-22)30-17(14(26)13(16)25)20-8-3-1-7(2-4-8)18(28)29/h1-4,9-17,19-27H,5-6H2,(H,28,29)/p-1/t9-,10-,11+,12+,13-,14-,15+,16+,17-,19+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=125.155 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 460.412 g/mol | logS: -0.48047 | SlogP: -4.9139 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0884023 | Sterimol/B1: 3.88621 | Sterimol/B2: 3.89118 | Sterimol/B3: 4.46438 | |||
| Sterimol/B4: 5.58605 | Sterimol/L: 19.2442 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 668.061 | Positive charged surface: 405.118 | Negative charged surface: 262.943 | Volume: 386.875 | |||
| Hydrophobic surface: 323.427 | Hydrophilic surface: 344.634 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 8 | Hydrogen bond acceptors: 10 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 10 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
|
