 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | Oc1ccc(cc1)CC(NC(=O)C(NC(=O)C(N)C)C)C(O)=O |
| InChI: | InChI=1/C15H21N3O5/c1-8(16)13(20)17-9(2)14(21)18-12(15(22)23)7-10-3-5-11(19)6-4-10/h3-6,8-9,12,19H,7,16H2,1-2H3,(H,17,20)(H,18,21)(H,22,23)/t8-,9-,12-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=77.7824 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 323.349 g/mol | logS: -1.74472 | SlogP: -0.64403 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.137491 | Sterimol/B1: 2.05091 | Sterimol/B2: 5.26513 | Sterimol/B3: 5.80396 | |||
| Sterimol/B4: 7.00312 | Sterimol/L: 14.0611 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 578.233 | Positive charged surface: 362.873 | Negative charged surface: 215.36 | Volume: 301.125 | |||
| Hydrophobic surface: 286.761 | Hydrophilic surface: 291.472 | |||||
| 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.