 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C(=O)CNC(=O)C1C2c3c(C(c4c2cccc4)C1C(=O)[O-])cccc3)CC |
| InChI: | InChI=1/C22H21NO5/c1-2-28-16(24)11-23-21(25)19-17-12-7-3-5-9-14(12)18(20(19)22(26)27)15-10-6-4-8-13(15)17/h3-10,17-20H,2,11H2,1H3,(H,23,25)(H,26,27)/p-1/t17-,18+,19-,20+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=71.5937 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 378.404 g/mol | logS: -3.9204 | SlogP: 0.939 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.128643 | Sterimol/B1: 4.31447 | Sterimol/B2: 5.02193 | Sterimol/B3: 5.13377 | |||
| Sterimol/B4: 6.38422 | Sterimol/L: 16.9521 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 624.699 | Positive charged surface: 381.702 | Negative charged surface: 242.996 | Volume: 349.625 | |||
| Hydrophobic surface: 471.794 | Hydrophilic surface: 152.905 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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 | ||||
|
