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


ACROSORGANICS-ZINC01632707

 MMsINC code: MMs00009995
Type: Neutral
Formula: C7H12O
SMILES:   OC(CC=C)CC=C
InChI:   InChI=1/C7H12O/c1-3-5-7(8)6-4-2/h3-4,7-8H,1-2,5-6H2

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)=22.1965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 112.172 g/mol  logS: -0.7712  SlogP: 1.4995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105349  Sterimol/B1: 2.88629  Sterimol/B2: 3.13099  Sterimol/B3: 3.13221
  Sterimol/B4: 3.22903  Sterimol/L: 11.7003 
 
 Surface and Volume Properties
  Accessible surface: 327.943  Positive charged surface: 202.524  Negative charged surface: 125.42  Volume: 133.875
  Hydrophobic surface: 190.332  Hydrophilic surface: 137.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.