 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | Oc1ccc(cc1)CC(N)C(O)C(=O)NC(CC(C)C)C(O)=O |
| InChI: | InChI=1/C16H24N2O5/c1-9(2)7-13(16(22)23)18-15(21)14(20)12(17)8-10-3-5-11(19)6-4-10/h3-6,9,12-14,19-20H,7-8,17H2,1-2H3,(H,18,21)(H,22,23)/t12-,13-,14-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=83.5882 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 324.377 g/mol | logS: -2.27461 | SlogP: 0.23837 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.121193 | Sterimol/B1: 2.70787 | Sterimol/B2: 4.12665 | Sterimol/B3: 4.80276 | |||
| Sterimol/B4: 6.50133 | Sterimol/L: 16.59 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 585.316 | Positive charged surface: 369.758 | Negative charged surface: 215.558 | Volume: 311.25 | |||
| Hydrophobic surface: 322.61 | Hydrophilic surface: 262.706 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | 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.