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


NCID-ZINC01648119

 MMsINC code: MMs02288399
Type: Neutral
Formula: C12H15F2O3P
SMILES:   P(OCC)(OCC)(=O)\C(\F)=C/c1ccc(F)cc1
InChI:   InChI=1/C12H15F2O3P/c1-3-16-18(15,17-4-2)12(14)9-10-5-7-11(13)8-6-10/h5-9H,3-4H2,1-2H3/b12-9+

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)=42.7603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.219 g/mol  logS: -3.2797  SlogP: 3.3984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616593  Sterimol/B1: 2.06688  Sterimol/B2: 3.52524  Sterimol/B3: 4.01204
  Sterimol/B4: 8.16536  Sterimol/L: 14.9281 
 
 Surface and Volume Properties
  Accessible surface: 513.89  Positive charged surface: 289.301  Negative charged surface: 224.588  Volume: 246.375
  Hydrophobic surface: 427.594  Hydrophilic surface: 86.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:  
   

Ions/Tautomers related molecules


MMs02288400
NCID-ZINC01648119