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


PUBCHEM-ZINC03163902

 MMsINC code: MMs03003891
Type: Neutral
Formula: C11H18O2
SMILES:   OC(=O)C(CCCC(C)=C)(C=C)C
InChI:   InChI=1/C11H18O2/c1-5-11(4,10(12)13)8-6-7-9(2)3/h5H,1-2,6-8H2,3-4H3,(H,12,13)/t11-/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)=45.6826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.263 g/mol  logS: -2.7202  SlogP: 3.0097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183003  Sterimol/B1: 2.68136  Sterimol/B2: 3.36731  Sterimol/B3: 4.49298
  Sterimol/B4: 4.95215  Sterimol/L: 11.7533 
 
 Surface and Volume Properties
  Accessible surface: 414.027  Positive charged surface: 255.494  Negative charged surface: 158.533  Volume: 202.375
  Hydrophobic surface: 246.14  Hydrophilic surface: 167.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03003892
PUBCHEM-ZINC03163902