 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1N1C=CC(=NC1=O)N C(=O)C |
| InChI: | InChI=1/C20H25N3O11/c1-9(24)21-15-6-7-23(20(29)22-15)19-18(33-13(5)28)17(32-12(4)27)16(31-11(3)26)14(34-19)8-30-10(2)25/h6-7,14,16-19H,8H2,1-5H3,(H,21,22,24,29)/t14-,16+,17+,18-,19+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=112.153 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 483.43 g/mol | logS: -2.63083 | SlogP: -0.4466 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.193615 | Sterimol/B1: 3.75657 | Sterimol/B2: 6.09103 | Sterimol/B3: 7.09554 | |||
| Sterimol/B4: 8.26886 | Sterimol/L: 16.9402 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 737.471 | Positive charged surface: 450.41 | Negative charged surface: 287.06 | Volume: 410.25 | |||
| Hydrophobic surface: 506.035 | Hydrophilic surface: 231.436 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
Ions/Tautomers related molecules: no related molecules available.