 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | Oc1ccc(cc1)CC(NC(=O)C([NH3+])C(C)C)C(=O)NC(CC(=O)[O-])C(=O)[ O-] |
| InChI: | InChI=1/C18H25N3O7/c1-9(2)15(19)17(26)20-12(7-10-3-5-11(22)6-4-10)16(25)21-13(18(27)28)8-14(23)24/h3-6,9,12-13,15,22H,7-8,19H2,1-2H3,(H,20,26)(H,21,25)(H,23,24)(H,27,28)/p-1/t12-,13+,15+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=81.1498 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 394.404 g/mol | logS: -2.19532 | SlogP: -3.93933 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.166266 | Sterimol/B1: 3.11024 | Sterimol/B2: 3.17023 | Sterimol/B3: 5.57567 | |||
| Sterimol/B4: 10.6116 | Sterimol/L: 13.7726 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 641.214 | Positive charged surface: 368.645 | Negative charged surface: 272.568 | Volume: 361.5 | |||
| Hydrophobic surface: 299.205 | Hydrophilic surface: 342.009 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 4 | Basic groups: 1 | |||
| 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: 0 | ||||
|
