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


IBS-ZINC00500314

 MMsINC code: MMs01740873
Type: Neutral
Formula: C10H10O2
SMILES:   o1cccc1\C=C\1/CCCC/1=O
InChI:   InChI=1/C10H10O2/c11-10-5-1-3-8(10)7-9-4-2-6-12-9/h2,4,6-7H,1,3,5H2/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)=20.6399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.188 g/mol  logS: -2.07122  SlogP: 2.416  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0347921  Sterimol/B1: 2.63978  Sterimol/B2: 2.81363  Sterimol/B3: 3.60772
  Sterimol/B4: 4.35374  Sterimol/L: 11.736 
 
 Surface and Volume Properties
  Accessible surface: 358.738  Positive charged surface: 205.932  Negative charged surface: 152.806  Volume: 162.625
  Hydrophobic surface: 313.501  Hydrophilic surface: 45.237
 
 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.