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


IBS-ZINC00523566

 MMsINC code: MMs01745801
Type: Neutral
Formula: C13H14F3O3P
SMILES:   P(OCC)(=O)(C(O)(C(F)(F)F)c1ccccc1)C#CC
InChI:   InChI=1/C13H14F3O3P/c1-3-10-20(18,19-4-2)12(17,13(14,15)16)11-8-6-5-7-9-11/h5-9,17H,4H2,1-2H3/t12-,20+/m0/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)=84.8875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.22 g/mol  logS: -3.3799  SlogP: 3.35061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.414826  Sterimol/B1: 2.20487  Sterimol/B2: 2.40986  Sterimol/B3: 6.47494
  Sterimol/B4: 7.72097  Sterimol/L: 12.0778 
 
 Surface and Volume Properties
  Accessible surface: 491.15  Positive charged surface: 236.776  Negative charged surface: 254.375  Volume: 257.75
  Hydrophobic surface: 313.385  Hydrophilic surface: 177.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.