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


ACROSORGANICS-ZINC01529230

 MMsINC code: MMs00008830
Type: Neutral
Formula: C6H12O2
SMILES:   OC(=O)CCCCC
InChI:   InChI=1/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)

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)=-6.29744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.16 g/mol  logS: -1.34117  SlogP: 1.6513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598562  Sterimol/B1: 2.37521  Sterimol/B2: 2.3759  Sterimol/B3: 2.49074
  Sterimol/B4: 3.35089  Sterimol/L: 11.8826 
 
 Surface and Volume Properties
  Accessible surface: 317.901  Positive charged surface: 230.159  Negative charged surface: 87.7421  Volume: 128.75
  Hydrophobic surface: 196.273  Hydrophilic surface: 121.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00008831
ACROSORGANICS-ZINC01529230