 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(CC)C(=O)NC12c3c(C(c4c1cccc4)C(C(=O)[O-])C2C(=O)[O-])cccc3 |
| InChI: | InChI=1/C21H19NO6/c1-2-28-20(27)22-21-13-9-5-3-7-11(13)15(12-8-4-6-10-14(12)21)16(18(23)24)17(21)19(25)26/h3-10,15-17H,2H2,1H3,(H,22,27)(H,23,24)(H,25,26)/p-2/t15-,16-,17-,21-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=63.1905 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 379.368 g/mol | logS: -3.90931 | SlogP: 0.1789 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.255872 | Sterimol/B1: 4.17142 | Sterimol/B2: 4.68986 | Sterimol/B3: 5.59656 | |||
| Sterimol/B4: 5.98916 | Sterimol/L: 14.7169 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 582.573 | Positive charged surface: 303.378 | Negative charged surface: 279.195 | Volume: 337.25 | |||
| Hydrophobic surface: 391.115 | Hydrophilic surface: 191.458 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 4 | 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 | ||||
|
