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


IBS-ZINC02316789

 MMsINC code: MMs01830806
Type: Neutral
Formula: C17H14F3O3P
SMILES:   P(OC)(=O)(C(O)(C(F)(F)F)c1ccccc1)C#Cc1ccccc1
InChI:   InChI=1/C17H14F3O3P/c1-23-24(22,13-12-14-8-4-2-5-9-14)16(21,17(18,19)20)15-10-6-3-7-11-15/h2-11,21H,1H3/t16-,24+/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)=100.772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.264 g/mol  logS: -4.81323  SlogP: 3.98891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185668  Sterimol/B1: 2.55311  Sterimol/B2: 3.07972  Sterimol/B3: 6.86974
  Sterimol/B4: 7.74712  Sterimol/L: 14.1029 
 
 Surface and Volume Properties
  Accessible surface: 546.118  Positive charged surface: 264.192  Negative charged surface: 281.926  Volume: 303.125
  Hydrophobic surface: 408.761  Hydrophilic surface: 137.357
 
 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.