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


PUBCHEM-ZINC02038575

 MMsINC code: MMs02862476
Type: Neutral
Formula: C11H20O
SMILES:   O=C(CC(CCC=C(C)C)C)C
InChI:   InChI=1/C11H20O/c1-9(2)6-5-7-10(3)8-11(4)12/h6,10H,5,7-8H2,1-4H3/t10-/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)=31.33 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.28 g/mol  logS: -3.02268  SlogP: 3.348  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0974828  Sterimol/B1: 2.10288  Sterimol/B2: 3.08473  Sterimol/B3: 3.64406
  Sterimol/B4: 5.22066  Sterimol/L: 14.1387 
 
 Surface and Volume Properties
  Accessible surface: 430.581  Positive charged surface: 295.899  Negative charged surface: 134.682  Volume: 200.375
  Hydrophobic surface: 368.003  Hydrophilic surface: 62.578
 
 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.