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


ALFAAESAR-ZINC05225225

 MMsINC code: MMs00025434
Type: Neutral
Formula: C9H16O
SMILES:   OC(C(C=C)C)C(C=C)C
InChI:   InChI=1/C9H16O/c1-5-7(3)9(10)8(4)6-2/h5-10H,1-2H2,3-4H3/t7-,8-/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)=39.6707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.226 g/mol  logS: -1.17474  SlogP: 1.9915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221093  Sterimol/B1: 2.18217  Sterimol/B2: 2.71478  Sterimol/B3: 3.7746
  Sterimol/B4: 5.26448  Sterimol/L: 11.5714 
 
 Surface and Volume Properties
  Accessible surface: 363.079  Positive charged surface: 227.978  Negative charged surface: 135.101  Volume: 166.875
  Hydrophobic surface: 213.355  Hydrophilic surface: 149.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.