 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | Brc1cc2cc(C(=O)Nc3ccccc3OC)c(OC3OC(C(=O)[O-])C(O)C(O)C3O)cc2 cc1 |
| InChI: | InChI=1/C24H22BrNO9/c1-33-16-5-3-2-4-15(16)26-22(30)14-9-12-8-13(25)7-6-11(12)10-17(14)34-24-20(29)18(27)19(28)21(35-24)23(31)32/h2-10,18-21,24,27-29H,1H3,(H,26,30)(H,31,32)/p-1/t18-,19+,20+,21-,24+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=142.364 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 547.334 g/mol | logS: -6.24478 | SlogP: 0.7995 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0723285 | Sterimol/B1: 2.2959 | Sterimol/B2: 5.0307 | Sterimol/B3: 6.61929 | |||
| Sterimol/B4: 9.08028 | Sterimol/L: 16.6591 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 749.009 | Positive charged surface: 385.28 | Negative charged surface: 352.509 | Volume: 437.5 | |||
| Hydrophobic surface: 546.059 | Hydrophilic surface: 202.95 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
