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


PUBCHEM-ZINC02555336

 MMsINC code: MMs02900360
Type: Neutral
Formula: C7H10O2
SMILES:   O(C(=O)C=C)C\C=C\C
InChI:   InChI=1/C7H10O2/c1-3-5-6-9-7(8)4-2/h3-5H,2,6H2,1H3/b5-3+

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)=15.0636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.155 g/mol  logS: -1.32157  SlogP: 1.2917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031844  Sterimol/B1: 2.17344  Sterimol/B2: 2.83136  Sterimol/B3: 2.92787
  Sterimol/B4: 3.56653  Sterimol/L: 12.9195 
 
 Surface and Volume Properties
  Accessible surface: 347.728  Positive charged surface: 205.84  Negative charged surface: 141.888  Volume: 137.375
  Hydrophobic surface: 228.722  Hydrophilic surface: 119.006
 
 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.