 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1n1c2N=C(OC)NC(= O)c2cc1 |
| InChI: | InChI=1/C21H25N3O11/c1-9(25)31-8-14-15(32-10(2)26)16(33-11(3)27)17(34-12(4)28)20(35-14)24-7-6-13-18(24)22-21(30-5)23-19(13)29/h6-7,14-17,20H,8H2,1-5H3,(H,22,23,29)/t14-,15+,16+,17+,20-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=70.6916 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 495.441 g/mol | logS: -2.75109 | SlogP: 0.2165 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.342056 | Sterimol/B1: 2.07416 | Sterimol/B2: 3.58304 | Sterimol/B3: 7.17323 | |||
| Sterimol/B4: 12.4628 | Sterimol/L: 14.6969 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 749.587 | Positive charged surface: 485.768 | Negative charged surface: 263.819 | Volume: 419.25 | |||
| Hydrophobic surface: 513.013 | Hydrophilic surface: 236.574 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 7 | 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.