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


PUBCHEM-ZINC02002769

 MMsINC code: MMs02844561
Type: Neutral
Formula: C9H14O
SMILES:   O=C(\C=C\CCCC=C)C
InChI:   InChI=1/C9H14O/c1-3-4-5-6-7-8-9(2)10/h3,7-8H,1,4-6H2,2H3/b8-7+

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)=15.056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.21 g/mol  logS: -2.46416  SlogP: 2.4879  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0573335  Sterimol/B1: 2.66566  Sterimol/B2: 3.0243  Sterimol/B3: 3.25669
  Sterimol/B4: 3.46404  Sterimol/L: 14.133 
 
 Surface and Volume Properties
  Accessible surface: 387.423  Positive charged surface: 243.576  Negative charged surface: 143.847  Volume: 165.375
  Hydrophobic surface: 286.109  Hydrophilic surface: 101.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.