 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(C(O)C(O)CO)C(NC(=O)C)C(O)CC1(Oc1cc2OC(=O)C=C(c2cc1)C)C(= O)[O-] |
| InChI: | InChI=1/C21H25NO11/c1-9-5-16(27)31-15-6-11(3-4-12(9)15)32-21(20(29)30)7-13(25)17(22-10(2)24)19(33-21)18(28)14(26)8-23/h3-6,13-14,17-19,23,25-26,28H,7-8H2,1-2H3,(H,22,24)(H,29,30)/p-1/t13-,14-,17+,18-,19-,21-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=114.094 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 466.419 g/mol | logS: -3.32705 | SlogP: -2.7975 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.144283 | Sterimol/B1: 4.17044 | Sterimol/B2: 5.16325 | Sterimol/B3: 5.92096 | |||
| Sterimol/B4: 6.3792 | Sterimol/L: 16.9308 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 669.957 | Positive charged surface: 374.364 | Negative charged surface: 295.593 | Volume: 396.5 | |||
| Hydrophobic surface: 403.507 | Hydrophilic surface: 266.45 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 8 | Acid groups: 2 | 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 | ||||
|
