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


ALFAAESAR-ZINC02560492

 MMsINC code: MMs00023740
Type: Neutral
Formula: C11H12O2
SMILES:   OC(=O)\C=C\c1cc(ccc1C)C
InChI:   InChI=1/C11H12O2/c1-8-3-4-9(2)10(7-8)5-6-11(12)13/h3-7H,1-2H3,(H,12,13)/b6-5+

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)=34.8037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.215 g/mol  logS: -2.80794  SlogP: 2.40124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189456  Sterimol/B1: 2.22431  Sterimol/B2: 2.51218  Sterimol/B3: 2.51415
  Sterimol/B4: 7.34648  Sterimol/L: 11.9665 
 
 Surface and Volume Properties
  Accessible surface: 393.193  Positive charged surface: 215.565  Negative charged surface: 177.628  Volume: 183.375
  Hydrophobic surface: 290.695  Hydrophilic surface: 102.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00023741
ALFAAESAR-ZINC02560492