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


PUBCHEM-ZINC04582603

 MMsINC code: MMs03137489
Type: Neutral
Formula: C13H20O
SMILES:   O=CC1CCC(=CC1)C\C=C\C(C)C
InChI:   InChI=1/C13H20O/c1-11(2)4-3-5-12-6-8-13(10-14)9-7-12/h3-4,6,10-11,13H,5,7-9H2,1-2H3/b4-3+/t13-/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)=20.8239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.302 g/mol  logS: -3.00222  SlogP: 3.5141  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.08354  Sterimol/B1: 2.00372  Sterimol/B2: 3.02336  Sterimol/B3: 3.85656
  Sterimol/B4: 5.66859  Sterimol/L: 14.7242 
 
 Surface and Volume Properties
  Accessible surface: 453.256  Positive charged surface: 332.091  Negative charged surface: 121.165  Volume: 224.25
  Hydrophobic surface: 331.332  Hydrophilic surface: 121.924
 
 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.