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


NCID-ZINC01758768

 MMsINC code: MMs02366135
Type: Neutral
Formula: C6H12O2
SMILES:   OC1(CCCC1O)C
InChI:   InChI=1/C6H12O2/c1-6(8)4-2-3-5(6)7/h5,7-8H,2-4H2,1H3/t5-,6+/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)=38.2195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.16 g/mol  logS: -0.26682  SlogP: 0.2822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.378493  Sterimol/B1: 2.4996  Sterimol/B2: 3.6284  Sterimol/B3: 4.01242
  Sterimol/B4: 4.03935  Sterimol/L: 8.18303 
 
 Surface and Volume Properties
  Accessible surface: 293.778  Positive charged surface: 220.939  Negative charged surface: 72.8395  Volume: 122.625
  Hydrophobic surface: 191.047  Hydrophilic surface: 102.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.