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


PUBCHEM-ZINC02041126

 MMsINC code: MMs02863034
Type: Neutral
Formula: C7H14O
SMILES:   O=C(CC(CC)C)C
InChI:   InChI=1/C7H14O/c1-4-6(2)5-7(3)8/h6H,4-5H2,1-3H3/t6-/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)=15.7179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.188 g/mol  logS: -1.68404  SlogP: 2.0116  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.107594  Sterimol/B1: 2.57431  Sterimol/B2: 3.06445  Sterimol/B3: 3.24149
  Sterimol/B4: 3.81452  Sterimol/L: 10.6874 
 
 Surface and Volume Properties
  Accessible surface: 321.91  Positive charged surface: 225.146  Negative charged surface: 96.7641  Volume: 138.125
  Hydrophobic surface: 249.995  Hydrophilic surface: 71.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.