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


ENAMINE-ZINC03529884

 MMsINC code: MMs01493119
Type: Tautomer
Formula: C14H13F3O2
SMILES:   FC(F)(F)c1cc(ccc1)C(=O)C=1CCCCC=1O
InChI:   InChI=1/C14H13F3O2/c15-14(16,17)10-5-3-4-9(8-10)13(19)11-6-1-2-7-12(11)18/h3-5,8,18H,1-2,6-7H2

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)=64.9756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.25 g/mol  logS: -3.5655  SlogP: 4.5857  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0947648  Sterimol/B1: 2.28683  Sterimol/B2: 2.41486  Sterimol/B3: 4.61122
  Sterimol/B4: 5.65907  Sterimol/L: 13.731 
 
 Surface and Volume Properties
  Accessible surface: 458.516  Positive charged surface: 219.234  Negative charged surface: 239.282  Volume: 232.25
  Hydrophobic surface: 284.219  Hydrophilic surface: 174.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  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
  search links for this molecule:  
   
Parent related molecule:


MMs01493117
ENAMINE-ZINC03529884