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


PUBCHEM-ZINC05837711

 MMsINC code: MMs03408924
Type: Neutral
Formula: C7H14O
SMILES:   O=CCC(CCC)C
InChI:   InChI=1/C7H14O/c1-3-4-7(2)5-6-8/h6-7H,3-5H2,1-2H3/t7-/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)=8.9029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.188 g/mol  logS: -1.8931  SlogP: 2.0116  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.125059  Sterimol/B1: 2.77251  Sterimol/B2: 3.04921  Sterimol/B3: 3.13212
  Sterimol/B4: 3.82086  Sterimol/L: 11.2227 
 
 Surface and Volume Properties
  Accessible surface: 320.593  Positive charged surface: 227.335  Negative charged surface: 93.2583  Volume: 137.75
  Hydrophobic surface: 221.631  Hydrophilic surface: 98.962
 
 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.