 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | Oc1ccc(cc1)CC(NC(OCc1ccccc1)=O)C(=O)NC(C(O)C)C(OC)=O |
| InChI: | InChI=1/C22H26N2O7/c1-14(25)19(21(28)30-2)24-20(27)18(12-15-8-10-17(26)11-9-15)23-22(29)31-13-16-6-4-3-5-7-16/h3-11,14,18-19,25-26H,12-13H2,1-2H3,(H,23,29)(H,24,27)/t14-,18-,19-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=93.4068 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 430.457 g/mol | logS: -3.78066 | SlogP: 1.53467 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0545342 | Sterimol/B1: 2.31416 | Sterimol/B2: 2.97498 | Sterimol/B3: 4.52348 | |||
| Sterimol/B4: 11.2211 | Sterimol/L: 19.5523 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 745.662 | Positive charged surface: 483.048 | Negative charged surface: 262.614 | Volume: 402.25 | |||
| Hydrophobic surface: 542.895 | Hydrophilic surface: 202.767 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
Ions/Tautomers related molecules: no related molecules available.