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


PUBCHEM-ZINC01850818

 MMsINC code: MMs02825650
Type: Neutral
Formula: C12H22O2
SMILES:   O(CCC(CCC=C(C)C)C)CC=O
InChI:   InChI=1/C12H22O2/c1-11(2)5-4-6-12(3)7-9-14-10-8-13/h5,8,12H,4,6-7,9-10H2,1-3H3/t12-/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)=41.7257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.306 g/mol  logS: -3.17901  SlogP: 2.9745  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0705091  Sterimol/B1: 2.02393  Sterimol/B2: 3.05672  Sterimol/B3: 3.67686
  Sterimol/B4: 5.5605  Sterimol/L: 16.5273 
 
 Surface and Volume Properties
  Accessible surface: 484.092  Positive charged surface: 356.132  Negative charged surface: 127.96  Volume: 229.375
  Hydrophobic surface: 378.784  Hydrophilic surface: 105.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.