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


NCID-ZINC01692366

 MMsINC code: MMs02324116
Type: Neutral
Formula: C8H12O2
SMILES:   OC1CC(=C)C(O)CC1=C
InChI:   InChI=1/C8H12O2/c1-5-3-8(10)6(2)4-7(5)9/h7-10H,1-4H2/t7-,8+

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)=28.0653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.182 g/mol  logS: -0.10978  SlogP: 0.6144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.301137  Sterimol/B1: 3.00721  Sterimol/B2: 3.1862  Sterimol/B3: 3.67629
  Sterimol/B4: 4.1605  Sterimol/L: 9.31758 
 
 Surface and Volume Properties
  Accessible surface: 327.419  Positive charged surface: 216.904  Negative charged surface: 110.515  Volume: 146
  Hydrophobic surface: 173.806  Hydrophilic surface: 153.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.