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


NCID-ZINC01714911

MMsINC code: MMs02340944

Type: Neutral
Formula: C13H19O3P
SMILES:   P(OCC)(OCC)(=O)C\C=C\c1ccccc1
InChI:   InChI=1/C13H19O3P/c1-3-15-17(14,16-4-2)12-8-11-13-9-6-5-7-10-13/h5-11H,3-4,12H2,1-2H3/b11-8+

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)=43.1652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.266 g/mol  logS: -2.53952  SlogP: 2.8957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851987  Sterimol/B1: 2.31037  Sterimol/B2: 3.44899  Sterimol/B3: 4.36707
  Sterimol/B4: 7.4827  Sterimol/L: 16.155 
 
 Surface and Volume Properties
  Accessible surface: 533.169  Positive charged surface: 336.068  Negative charged surface: 197.101  Volume: 257.625
  Hydrophobic surface: 443.672  Hydrophilic surface: 89.497
 
 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: no related molecules available.