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


ACROSORGANICS-ZINC02032650

 MMsINC code: MMs00012492
Type: Neutral
Formula: C7H12O4
SMILES:   OC(=O)CC(CCC(O)=O)C
InChI:   InChI=1/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)/t5-/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)=5.02317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.169 g/mol  logS: -0.26482  SlogP: 0.962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766841  Sterimol/B1: 2.13191  Sterimol/B2: 2.56219  Sterimol/B3: 3.44271
  Sterimol/B4: 4.72275  Sterimol/L: 12.806 
 
 Surface and Volume Properties
  Accessible surface: 351.592  Positive charged surface: 226.966  Negative charged surface: 124.626  Volume: 150.625
  Hydrophobic surface: 142.094  Hydrophilic surface: 209.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00012493
ACROSORGANICS-ZINC02032650