 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C(C)(C)C)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)[O-])C |
| InChI: | InChI=1/C19H27N3O6/c1-12(21-18(27)28-19(2,3)4)16(25)22-14(17(26)20-11-15(23)24)10-13-8-6-5-7-9-13/h5-9,12,14H,10-11H2,1-4H3,(H,20,26)(H,21,27)(H,22,25)(H,23,24)/p-1/t12-,14-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=52.6292 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 392.432 g/mol | logS: -3.57957 | SlogP: -0.50683 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0624309 | Sterimol/B1: 2.03352 | Sterimol/B2: 3.75017 | Sterimol/B3: 3.89781 | |||
| Sterimol/B4: 9.28315 | Sterimol/L: 19.2731 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 694.182 | Positive charged surface: 429.855 | Negative charged surface: 264.327 | Volume: 377.75 | |||
| Hydrophobic surface: 442.326 | Hydrophilic surface: 251.856 | |||||
| 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 | ||||
|
