 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C([O-])c1cc(Cc2cc(C(=O)[O-])c(cc2C)C(=O)[O-])c(cc1C(=O)[O- ])C |
| InChI: | InChI=1/C19H16O8/c1-8-3-12(16(20)21)14(18(24)25)6-10(8)5-11-7-15(19(26)27)13(17(22)23)4-9(11)2/h3-4,6-7H,5H2,1-2H3,(H,20,21)(H,22,23)(H,24,25)(H,26,27)/p-4 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=134.364 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 368.297 g/mol | logS: -5.3685 | SlogP: -2.65179 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.176891 | Sterimol/B1: 2.55002 | Sterimol/B2: 2.97819 | Sterimol/B3: 6.07017 | |||
| Sterimol/B4: 7.16303 | Sterimol/L: 15.4802 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 572.097 | Positive charged surface: 187.863 | Negative charged surface: 384.234 | Volume: 314.375 | |||
| Hydrophobic surface: 250.742 | Hydrophilic surface: 321.355 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 0 | Acid groups: 8 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
