 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | FC12C(C3CC4OC(OC4(C(=O)CO)C3(CC1[O-])C)(C)C)CC(F)C1=CC(=O)C= CC12C |
| InChI: | InChI=1/C24H29F2O6/c1-20(2)31-19-9-13-14-8-16(25)15-7-12(28)5-6-21(15,3)23(14,26)17(29)10-22(13,4)24(19,32-20)18(30)11-27/h5-7,13-14,16-17,19,27H,8-11H2,1-4H3/q-1/t13-,14-,16-,17+,19+,21-,22-,23+,24+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=142.719 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 451.486 g/mol | logS: -4.32247 | SlogP: 3.6448 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.309733 | Sterimol/B1: 2.73517 | Sterimol/B2: 4.21912 | Sterimol/B3: 4.8924 | |||
| Sterimol/B4: 7.87107 | Sterimol/L: 13.292 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 572.166 | Positive charged surface: 334.039 | Negative charged surface: 238.128 | Volume: 402.125 | |||
| Hydrophobic surface: 332.565 | Hydrophilic surface: 239.601 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
|
