 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(Cc1ccccc1)C(=O)NC(CCC)C(=O)NCC(=O)[O-] |
| InChI: | InChI=1/C15H20N2O5/c1-2-6-12(14(20)16-9-13(18)19)17-15(21)22-10-11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,16,20)(H,17,21)(H,18,19)/p-1/t12-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=23.9499 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 307.326 g/mol | logS: -3.08089 | SlogP: 0.214 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0623255 | Sterimol/B1: 2.38391 | Sterimol/B2: 3.28719 | Sterimol/B3: 3.98301 | |||
| Sterimol/B4: 8.85697 | Sterimol/L: 17.596 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 590.949 | Positive charged surface: 356.049 | Negative charged surface: 234.9 | Volume: 292.375 | |||
| Hydrophobic surface: 382.214 | Hydrophilic surface: 208.735 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
