 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(C(O)C(O)C(O)C1CO)c1c(O)c(O)c2c(c1O)C(=O)c1c(cc(O)c(C(=O) [O-])c1C)C2=O |
| InChI: | InChI=1/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)/p-1/t7-,14+,19+,20+,21+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=94.1469 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 491.381 g/mol | logS: -2.59585 | SlogP: -2.43328 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0802633 | Sterimol/B1: 2.11734 | Sterimol/B2: 4.55789 | Sterimol/B3: 5.11189 | |||
| Sterimol/B4: 8.63466 | Sterimol/L: 17.6562 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 639.928 | Positive charged surface: 379.329 | Negative charged surface: 260.599 | Volume: 382.125 | |||
| Hydrophobic surface: 275.373 | Hydrophilic surface: 364.555 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 8 | Hydrogen bond acceptors: 11 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
|
