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


ALFAAESAR-ZINC02037494

 MMsINC code: MMs00022449
Type: Neutral
Formula: C7H14O
SMILES:   OC(CCCC)C=C
InChI:   InChI=1/C7H14O/c1-3-5-6-7(8)4-2/h4,7-8H,2-3,5-6H2,1H3/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)=7.48019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.188 g/mol  logS: -1.44365  SlogP: 1.7235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802467  Sterimol/B1: 3.02546  Sterimol/B2: 3.07048  Sterimol/B3: 3.12525
  Sterimol/B4: 3.37395  Sterimol/L: 11.9756 
 
 Surface and Volume Properties
  Accessible surface: 331.837  Positive charged surface: 232.409  Negative charged surface: 99.4279  Volume: 137.875
  Hydrophobic surface: 224.628  Hydrophilic surface: 107.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.