 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | Oc1ccc(cc1)CC(NC(=O)C(NC(=O)CN)CC(C)C)C(O)=O |
| InChI: | InChI=1/C17H25N3O5/c1-10(2)7-13(19-15(22)9-18)16(23)20-14(17(24)25)8-11-3-5-12(21)6-4-11/h3-6,10,13-14,21H,7-9,18H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)/t13-,14-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=90.9997 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 351.403 g/mol | logS: -2.64972 | SlogP: -0.00633 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.260731 | Sterimol/B1: 2.19447 | Sterimol/B2: 4.16873 | Sterimol/B3: 6.75154 | |||
| Sterimol/B4: 7.3415 | Sterimol/L: 13.2453 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 614.193 | Positive charged surface: 405.581 | Negative charged surface: 208.612 | Volume: 336.375 | |||
| Hydrophobic surface: 320.767 | Hydrophilic surface: 293.426 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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.