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


ALFAAESAR-ZINC02037845

 MMsINC code: MMs00022458
Type: Neutral
Formula: C8H14O
SMILES:   O=C1CCCCC1CC
InChI:   InChI=1/C8H14O/c1-2-7-5-3-4-6-8(7)9/h7H,2-6H2,1H3/t7-/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)=12.7982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.199 g/mol  logS: -1.47032  SlogP: 2.1557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146985  Sterimol/B1: 2.69144  Sterimol/B2: 3.11766  Sterimol/B3: 3.49637
  Sterimol/B4: 4.19368  Sterimol/L: 10.2048 
 
 Surface and Volume Properties
  Accessible surface: 318.766  Positive charged surface: 235.69  Negative charged surface: 83.076  Volume: 142
  Hydrophobic surface: 269.037  Hydrophilic surface: 49.729
 
 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.