 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(Cc1ccccc1)c1ccc(cc1)CC(NC=O)C(=O)NC(CC(C)C)C(=O)[O-] |
| InChI: | InChI=1/C23H28N2O5/c1-16(2)12-21(23(28)29)25-22(27)20(24-15-26)13-17-8-10-19(11-9-17)30-14-18-6-4-3-5-7-18/h3-11,15-16,20-21H,12-14H2,1-2H3,(H,24,26)(H,25,27)(H,28,29)/p-1/t20-,21-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=88.9172 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 411.478 g/mol | logS: -5.29532 | SlogP: 1.46987 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0565451 | Sterimol/B1: 2.12089 | Sterimol/B2: 5.02203 | Sterimol/B3: 5.34806 | |||
| Sterimol/B4: 6.73189 | Sterimol/L: 21.6532 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 733.423 | Positive charged surface: 448.189 | Negative charged surface: 285.234 | Volume: 407 | |||
| Hydrophobic surface: 526.475 | Hydrophilic surface: 206.948 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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 | ||||
|
