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


SIAL-ZINC04583019

 MMsINC code: MMs03924497
Type: Neutral
Formula: C7H11O4-
SMILES:   O(C(=O)[CH-]C(OCC)=O)CC
InChI:   InChI=1/C7H11O4/c1-3-10-6(8)5-7(9)11-4-2/h5H,3-4H2,1-2H3/q-1

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)=-17.2485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.161 g/mol  logS: -1.11232  SlogP: 0.31689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213999  Sterimol/B1: 2.37471  Sterimol/B2: 2.37577  Sterimol/B3: 2.43124
  Sterimol/B4: 3.79561  Sterimol/L: 14.3734 
 
 Surface and Volume Properties
  Accessible surface: 377.48  Positive charged surface: 239.011  Negative charged surface: 138.468  Volume: 155
  Hydrophobic surface: 232.382  Hydrophilic surface: 145.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 1  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.