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


PUBCHEM-ZINC01850602

 MMsINC code: MMs02825588
Type: Neutral
Formula: C12H22O2
SMILES:   O1C(CCCCC1=O)CCCCCC
InChI:   InChI=1/C12H22O2/c1-2-3-4-5-8-11-9-6-7-10-12(13)14-11/h11H,2-10H2,1H3/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)=31.0476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.306 g/mol  logS: -3.22464  SlogP: 3.4426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490915  Sterimol/B1: 2.93205  Sterimol/B2: 3.3476  Sterimol/B3: 3.83747
  Sterimol/B4: 4.22439  Sterimol/L: 15.3471 
 
 Surface and Volume Properties
  Accessible surface: 453.999  Positive charged surface: 338.138  Negative charged surface: 115.861  Volume: 219.125
  Hydrophobic surface: 380.379  Hydrophilic surface: 73.62
 
 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.