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


PUBCHEM-ZINC05411908

 MMsINC code: MMs03260617
Type: Neutral
Formula: C12H14O4
SMILES:   O(C)c1cc(ccc1OC)\C=C(\C(O)=O)/C
InChI:   InChI=1/C12H14O4/c1-8(12(13)14)6-9-4-5-10(15-2)11(7-9)16-3/h4-7H,1-3H3,(H,13,14)/b8-6-

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)=79.512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.24 g/mol  logS: -1.97781  SlogP: 2.1917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852846  Sterimol/B1: 2.6769  Sterimol/B2: 3.40482  Sterimol/B3: 3.93013
  Sterimol/B4: 6.58058  Sterimol/L: 13.2489 
 
 Surface and Volume Properties
  Accessible surface: 434.025  Positive charged surface: 320.237  Negative charged surface: 113.787  Volume: 213.875
  Hydrophobic surface: 346.774  Hydrophilic surface: 87.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03260618
PUBCHEM-ZINC05411908