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


PUBCHEM-ZINC05673168

 MMsINC code: MMs03342949
Type: Neutral
Formula: C12H19O4P
SMILES:   P(OCC)(OCC)(=O)C(O)Cc1ccccc1
InChI:   InChI=1/C12H19O4P/c1-3-15-17(14,16-4-2)12(13)10-11-8-6-5-7-9-11/h5-9,12-13H,3-4,10H2,1-2H3/t12-/m1/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)=48.0031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.254 g/mol  logS: -1.77336  SlogP: 1.74337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086049  Sterimol/B1: 2.05608  Sterimol/B2: 3.54205  Sterimol/B3: 3.75033
  Sterimol/B4: 8.14882  Sterimol/L: 14.6919 
 
 Surface and Volume Properties
  Accessible surface: 514.29  Positive charged surface: 330.047  Negative charged surface: 184.243  Volume: 249.875
  Hydrophobic surface: 401.778  Hydrophilic surface: 112.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.