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


PUBCHEM-ZINC05972953

 MMsINC code: MMs03468473
Type: Ionized
Formula: C11H16O4-2
SMILES:   O=C([O-])C(\C(=C\CCCCC)\C(=O)[O-])C
InChI:   InChI=1/C11H18O4/c1-3-4-5-6-7-9(11(14)15)8(2)10(12)13/h7-8H,3-6H2,1-2H3,(H,12,13)(H,14,15)/p-2/b9-7-/t8-/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)=41.6943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.245 g/mol  logS: -3.08391  SlogP: -0.371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780967  Sterimol/B1: 3.53247  Sterimol/B2: 3.80768  Sterimol/B3: 3.90099
  Sterimol/B4: 4.50277  Sterimol/L: 14.4198 
 
 Surface and Volume Properties
  Accessible surface: 453.448  Positive charged surface: 269.183  Negative charged surface: 184.265  Volume: 214.75
  Hydrophobic surface: 263.14  Hydrophilic surface: 190.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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:  
   
Parent related molecule:


MMs03468472
PUBCHEM-ZINC05972953