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


PUBCHEM-ZINC05925887

 MMsINC code: MMs03446571
Type: Neutral
Formula: C6H12O3
SMILES:   OC(C(C(O)=O)C)CC
InChI:   InChI=1/C6H12O3/c1-3-5(7)4(2)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t4-,5+/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)=10.9201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.159 g/mol  logS: 0.00349  SlogP: 0.478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159864  Sterimol/B1: 3.01045  Sterimol/B2: 3.24125  Sterimol/B3: 3.24966
  Sterimol/B4: 3.92252  Sterimol/L: 10.5444 
 
 Surface and Volume Properties
  Accessible surface: 312.081  Positive charged surface: 209.44  Negative charged surface: 102.641  Volume: 131.25
  Hydrophobic surface: 152.473  Hydrophilic surface: 159.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03446572
PUBCHEM-ZINC05925887