 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(c2c(C1=O)c(O)c1c(cccc1O)c2C)C1C(N(C)C)C(=O)\C(=C(/O)\N)\ C(=O)C1O |
| InChI: | InChI=1/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)20(32-22(12)31)13-15(24(2)3)17(27)14(21(23)30)19(29)18(13)28/h4-6,13,15,18,20,25-26,28,30H,23H2,1-3H3/b21-14-/t13-,15+,18-,20+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=185.484 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 442.424 g/mol | logS: -4.03694 | SlogP: 0.65382 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.088815 | Sterimol/B1: 2.72316 | Sterimol/B2: 3.04924 | Sterimol/B3: 4.15063 | |||
| Sterimol/B4: 8.6589 | Sterimol/L: 14.8834 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 589.354 | Positive charged surface: 411.893 | Negative charged surface: 169.73 | Volume: 374.25 | |||
| Hydrophobic surface: 332.476 | Hydrophilic surface: 256.878 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
