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


PUBCHEM-ZINC06359261

 MMsINC code: MMs03685687
Type: Neutral
Formula: C14H14O3
SMILES:   o1c(cc(C(O)=O)c1C)-c1ccc(cc1)CC
InChI:   InChI=1/C14H14O3/c1-3-10-4-6-11(7-5-10)13-8-12(14(15)16)9(2)17-13/h4-8H,3H2,1-2H3,(H,15,16)

Download   format file 
Drug Similarity  |  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)=33.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.263 g/mol  logS: -4.65064  SlogP: 3.51559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244522  Sterimol/B1: 2.02375  Sterimol/B2: 3.42883  Sterimol/B3: 4.27474
  Sterimol/B4: 4.37236  Sterimol/L: 15.1629 
 
 Surface and Volume Properties
  Accessible surface: 465.757  Positive charged surface: 273.661  Negative charged surface: 192.096  Volume: 227.25
  Hydrophobic surface: 345.494  Hydrophilic surface: 120.263
 
 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


MMs03685688
PUBCHEM-ZINC06359261