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


NCID-ZINC01687872

 MMsINC code: MMs02320522
Type: Neutral
Formula: C6H12O3
SMILES:   O(C(=O)C(C)C)CCO
InChI:   InChI=1/C6H12O3/c1-5(2)6(8)9-4-3-7/h5,7H,3-4H2,1-2H3

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)=15.2124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.159 g/mol  logS: -0.20707  SlogP: 0.1779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0953864  Sterimol/B1: 2.13753  Sterimol/B2: 2.53682  Sterimol/B3: 3.37721
  Sterimol/B4: 4.86202  Sterimol/L: 10.7982 
 
 Surface and Volume Properties
  Accessible surface: 342.438  Positive charged surface: 259.389  Negative charged surface: 83.0494  Volume: 134.75
  Hydrophobic surface: 219.445  Hydrophilic surface: 122.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.