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


PUBCHEM-ZINC02003406

 MMsINC code: MMs02844884
Type: Neutral
Formula: C7H14O2
SMILES:   O1CC(OCC1CC)C
InChI:   InChI=1/C7H14O2/c1-3-7-5-8-6(2)4-9-7/h6-7H,3-5H2,1-2H3/t6-,7+/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)=32.1785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.187 g/mol  logS: -0.88085  SlogP: 1.2003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938823  Sterimol/B1: 2.63568  Sterimol/B2: 2.7443  Sterimol/B3: 2.91575
  Sterimol/B4: 4.50538  Sterimol/L: 11.0808 
 
 Surface and Volume Properties
  Accessible surface: 329.803  Positive charged surface: 265.613  Negative charged surface: 64.1895  Volume: 141.125
  Hydrophobic surface: 269.589  Hydrophilic surface: 60.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.