 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C)c1ccc(cc1)CCNC(=O)NC(C(CC)C)C(=O)[O-] |
| InChI: | InChI=1/C16H24N2O4/c1-4-11(2)14(15(19)20)18-16(21)17-10-9-12-5-7-13(22-3)8-6-12/h5-8,11,14H,4,9-10H2,1-3H3,(H,19,20)(H2,17,18,21)/p-1/t11-,14+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=25.2691 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 307.37 g/mol | logS: -2.98634 | SlogP: 0.70147 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0560528 | Sterimol/B1: 2.32821 | Sterimol/B2: 3.11631 | Sterimol/B3: 3.88669 | |||
| Sterimol/B4: 7.60462 | Sterimol/L: 18.1604 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 587.268 | Positive charged surface: 393.213 | Negative charged surface: 194.056 | Volume: 308.5 | |||
| Hydrophobic surface: 411.237 | Hydrophilic surface: 176.031 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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 | ||||
|
