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


PUBCHEM-ZINC03091232

 MMsINC code: MMs02992133
Type: Neutral
Formula: C8H11O3P
SMILES:   P(O)(O)(=O)c1cc(ccc1C)C
InChI:   InChI=1/C8H11O3P/c1-6-3-4-7(2)8(5-6)12(9,10)11/h3-5H,1-2H3,(H2,9,10,11)

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)=-11.6369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.147 g/mol  logS: -1.37927  SlogP: 0.03624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663887  Sterimol/B1: 2.50742  Sterimol/B2: 3.54706  Sterimol/B3: 3.80259
  Sterimol/B4: 5.19229  Sterimol/L: 10.7717 
 
 Surface and Volume Properties
  Accessible surface: 361.839  Positive charged surface: 197.833  Negative charged surface: 164.006  Volume: 166.75
  Hydrophobic surface: 238.964  Hydrophilic surface: 122.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.