 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(CO)C(O)C(O)C(O)C1OC1OC=C(C2C1C(CC2=O)C)C(OC)=O |
| InChI: | InChI=1/C17H24O10/c1-6-3-8(19)11-7(15(23)24-2)5-25-16(10(6)11)27-17-14(22)13(21)12(20)9(4-18)26-17/h5-6,9-14,16-18,20-22H,3-4H2,1-2H3/t6-,9+,10-,11-,12-,13-,14-,16+,17-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=129.094 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 388.369 g/mol | logS: -0.7479 | SlogP: -1.9426 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0599476 | Sterimol/B1: 2.19839 | Sterimol/B2: 2.53696 | Sterimol/B3: 4.62724 | |||
| Sterimol/B4: 8.69709 | Sterimol/L: 16.07 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 592.926 | Positive charged surface: 452.02 | Negative charged surface: 140.905 | Volume: 332.625 | |||
| Hydrophobic surface: 351.997 | Hydrophilic surface: 240.929 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 9 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
Ions/Tautomers related molecules: no related molecules available.