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


PUBCHEM-ZINC05998183

 MMsINC code: MMs03482204
Type: Neutral
Formula: C6H12O2
SMILES:   O(C)C1CCCC1O
InChI:   InChI=1/C6H12O2/c1-8-6-4-2-3-5(6)7/h5-7H,2-4H2,1H3/t5-,6-/m1/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)=28.9952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.16 g/mol  logS: -0.28479  SlogP: 0.5462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149099  Sterimol/B1: 2.76746  Sterimol/B2: 2.88608  Sterimol/B3: 3.66523
  Sterimol/B4: 3.90479  Sterimol/L: 9.32363 
 
 Surface and Volume Properties
  Accessible surface: 307.109  Positive charged surface: 253.465  Negative charged surface: 53.6441  Volume: 123.25
  Hydrophobic surface: 249.901  Hydrophilic surface: 57.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.