 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C)c1ccc(cc1)C(=O)C=1C(N(CCCC(O)=O)C(=O)C=1O)c1cccnc1 |
| InChI: | InChI=1/C21H20N2O6/c1-29-15-8-6-13(7-9-15)19(26)17-18(14-4-2-10-22-12-14)23(21(28)20(17)27)11-3-5-16(24)25/h2,4,6-10,12,18,27H,3,5,11H2,1H3,(H,24,25)/t18-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=79.236 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 396.399 g/mol | logS: -2.73437 | SlogP: 2.6288 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.231074 | Sterimol/B1: 3.01346 | Sterimol/B2: 4.26386 | Sterimol/B3: 6.71269 | |||
| Sterimol/B4: 9.67183 | Sterimol/L: 14.7814 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 654.1 | Positive charged surface: 417.294 | Negative charged surface: 236.806 | Volume: 362.375 | |||
| Hydrophobic surface: 421.282 | Hydrophilic surface: 232.818 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
