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


PUBCHEM-ZINC02034329

 MMsINC code: MMs02860576
Type: Neutral
Formula: C7H14O
SMILES:   O=C(CC(C)C)CC
InChI:   InChI=1/C7H14O/c1-4-7(8)5-6(2)3/h6H,4-5H2,1-3H3

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)=11.5919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.188 g/mol  logS: -1.37059  SlogP: 2.0116  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.095697  Sterimol/B1: 2.7659  Sterimol/B2: 3.05235  Sterimol/B3: 3.17079
  Sterimol/B4: 3.5123  Sterimol/L: 10.9852 
 
 Surface and Volume Properties
  Accessible surface: 325.166  Positive charged surface: 238.574  Negative charged surface: 86.5921  Volume: 137.25
  Hydrophobic surface: 243.86  Hydrophilic surface: 81.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.