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


ALFAAESAR-ZINC04807260

 MMsINC code: MMs00025107
Type: Neutral
Formula: C12H15F3O2
SMILES:   FC(F)(F)C(=O)C1C2CCC(C)(C1=O)C2(C)C
InChI:   InChI=1/C12H15F3O2/c1-10(2)6-4-5-11(10,3)8(16)7(6)9(17)12(13,14)15/h6-7H,4-5H2,1-3H3/t6-,7-,11+/m0/s1

Download   format file 
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)=93.6247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.244 g/mol  logS: -3.37417  SlogP: 3.1791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.413937  Sterimol/B1: 2.56503  Sterimol/B2: 3.49657  Sterimol/B3: 4.9296
  Sterimol/B4: 5.59819  Sterimol/L: 10.221 
 
 Surface and Volume Properties
  Accessible surface: 389.175  Positive charged surface: 197.267  Negative charged surface: 191.908  Volume: 210.75
  Hydrophobic surface: 204.388  Hydrophilic surface: 184.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.