logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC05497526

 MMsINC code: MMs03286940
Type: Neutral
Formula: C15H17F3O4
SMILES:   FC(F)(F)C1(CC(=O)C=C(C)C1(O)\C=C\C(=C/C(O)=O)\C)C
InChI:   InChI=1/C15H17F3O4/c1-9(6-12(20)21)4-5-14(22)10(2)7-11(19)8-13(14,3)15(16,17)18/h4-7,22H,8H2,1-3H3,(H,20,21)/b5-4+,9-6+/t13-,14-/m1/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=61.1433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.291 g/mol  logS: -2.97185  SlogP: 3.2122  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.189597  Sterimol/B1: 2.22704  Sterimol/B2: 3.32389  Sterimol/B3: 4.42256
  Sterimol/B4: 7.70054  Sterimol/L: 14.0956 
 
 Surface and Volume Properties
  Accessible surface: 486.508  Positive charged surface: 245.799  Negative charged surface: 240.709  Volume: 271
  Hydrophobic surface: 250.853  Hydrophilic surface: 235.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03286941
PUBCHEM-ZINC05497526