 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(CO)C(O)C(O)C(O)C1OC1OC=C(C2C1C(O)(C=C2)CO)C(=O)[O-] |
| InChI: | InChI=1/C16H22O11/c17-3-8-10(19)11(20)12(21)15(26-8)27-14-9-6(1-2-16(9,24)5-18)7(4-25-14)13(22)23/h1-2,4,6,8-12,14-15,17-21,24H,3,5H2,(H,22,23)/p-1/t6-,8+,9-,10-,11-,12+,14+,15-,16+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=75.8116 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 389.333 g/mol | logS: 0.2335 | SlogP: -4.6814 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.131895 | Sterimol/B1: 3.04379 | Sterimol/B2: 4.88662 | Sterimol/B3: 5.32995 | |||
| Sterimol/B4: 5.61769 | Sterimol/L: 13.8245 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 567.585 | Positive charged surface: 362.645 | Negative charged surface: 204.94 | Volume: 319.125 | |||
| Hydrophobic surface: 239.75 | Hydrophilic surface: 327.835 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 9 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
|
