 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1c2c(ccc(OCC(=O)NC(CC(C)C)C(=O)[O-])c2)C(=CC1=O)CCC |
| InChI: | InChI=1/C20H25NO6/c1-4-5-13-9-19(23)27-17-10-14(6-7-15(13)17)26-11-18(22)21-16(20(24)25)8-12(2)3/h6-7,9-10,12,16H,4-5,8,11H2,1-3H3,(H,21,22)(H,24,25)/p-1/t16-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=78.9583 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 374.413 g/mol | logS: -6.1705 | SlogP: 1.4487 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0389423 | Sterimol/B1: 2.99623 | Sterimol/B2: 3.81402 | Sterimol/B3: 3.93627 | |||
| Sterimol/B4: 8.45253 | Sterimol/L: 18.5205 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 670.382 | Positive charged surface: 408.086 | Negative charged surface: 262.296 | Volume: 362.125 | |||
| Hydrophobic surface: 419.41 | Hydrophilic surface: 250.972 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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 | ||||
|
