 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(CO)C(O)C(NC(=O)C(NC(OCc2ccccc2)=O)Cc2ccccc2)C(O)C1OC |
| InChI: | InChI=1/C24H30N2O8/c1-32-23-21(29)19(20(28)18(13-27)34-23)26-22(30)17(12-15-8-4-2-5-9-15)25-24(31)33-14-16-10-6-3-7-11-16/h2-11,17-21,23,27-29H,12-14H2,1H3,(H,25,31)(H,26,30)/t17-,18-,19+,20+,21-,23+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=124.192 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 474.51 g/mol | logS: -3.317 | SlogP: 0.36067 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0437231 | Sterimol/B1: 2.51034 | Sterimol/B2: 3.1836 | Sterimol/B3: 3.99067 | |||
| Sterimol/B4: 10.1096 | Sterimol/L: 20.4652 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 769.346 | Positive charged surface: 530.533 | Negative charged surface: 238.813 | Volume: 437.25 | |||
| Hydrophobic surface: 570.43 | Hydrophilic surface: 198.916 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
|
Ions/Tautomers related molecules: no related molecules available.