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


PUBCHEM-ZINC02006814

 MMsINC code: MMs02846805
Type: Neutral
Formula: C8H16O2
SMILES:   OC(=O)CC(CCC)CC
InChI:   InChI=1/C8H16O2/c1-3-5-7(4-2)6-8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/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)=8.05861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.214 g/mol  logS: -2.37161  SlogP: 2.2874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135471  Sterimol/B1: 2.86507  Sterimol/B2: 3.03312  Sterimol/B3: 4.78913
  Sterimol/B4: 5.14702  Sterimol/L: 9.936 
 
 Surface and Volume Properties
  Accessible surface: 361.546  Positive charged surface: 253.612  Negative charged surface: 107.934  Volume: 160.5
  Hydrophobic surface: 223.483  Hydrophilic surface: 138.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02846806
PUBCHEM-ZINC02006814