 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(Cc1ccccc1)C(=O)NC(C(CC)C)C(=O)NCC(=O)NCC(=O)[O-] |
| InChI: | InChI=1/C18H25N3O6/c1-3-12(2)16(17(25)20-9-14(22)19-10-15(23)24)21-18(26)27-11-13-7-5-4-6-8-13/h4-8,12,16H,3,9-11H2,1-2H3,(H,19,22)(H,20,25)(H,21,26)(H,23,24)/p-1/t12-,16-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=38.1182 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 378.405 g/mol | logS: -3.45523 | SlogP: -0.4238 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0639646 | Sterimol/B1: 2.23381 | Sterimol/B2: 2.54673 | Sterimol/B3: 5.51734 | |||
| Sterimol/B4: 8.96821 | Sterimol/L: 21.3001 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 693.188 | Positive charged surface: 422.304 | Negative charged surface: 270.885 | Volume: 358.875 | |||
| Hydrophobic surface: 428.701 | Hydrophilic surface: 264.487 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | 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 | ||||
|
