 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC1C(C2C(=CC1=O)C1C3(CC(=C)C(O)(C3)CC1)C2C(=O)[O-])(C(=O)[O- ])C |
| InChI: | InChI=1/C19H22O7/c1-8-6-18-7-19(8,26)4-3-10(18)9-5-11(20)14(21)17(2,16(24)25)12(9)13(18)15(22)23/h5,10,12-14,21,26H,1,3-4,6-7H2,2H3,(H,22,23)(H,24,25)/p-2/t10-,12+,13+,14-,17-,18-,19-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=93.6458 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 360.362 g/mol | logS: -1.62524 | SlogP: -1.914 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.207297 | Sterimol/B1: 3.89538 | Sterimol/B2: 3.92393 | Sterimol/B3: 4.8339 | |||
| Sterimol/B4: 6.5105 | Sterimol/L: 13.023 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 500.19 | Positive charged surface: 268.742 | Negative charged surface: 231.449 | Volume: 314.75 | |||
| Hydrophobic surface: 229.55 | Hydrophilic surface: 270.64 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
