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


PUBCHEM-ZINC05513417

 MMsINC code: MMs03293272
Type: Neutral
Formula: C12H24O2
SMILES:   O(C(CCCCC)CC)C(=O)CCC
InChI:   InChI=1/C12H24O2/c1-4-7-8-10-11(6-3)14-12(13)9-5-2/h11H,4-10H2,1-3H3/t11-/m0/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)=10.7979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.322 g/mol  logS: -3.32668  SlogP: 3.6886  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0534813  Sterimol/B1: 2.87969  Sterimol/B2: 2.99549  Sterimol/B3: 3.37597
  Sterimol/B4: 7.00513  Sterimol/L: 14.6468 
 
 Surface and Volume Properties
  Accessible surface: 485.415  Positive charged surface: 376.913  Negative charged surface: 108.502  Volume: 233.375
  Hydrophobic surface: 401.182  Hydrophilic surface: 84.233
 
 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.