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


PUBCHEM-ZINC03121812

 MMsINC code: MMs02996557
Type: Tautomer
Formula: C13H16O4
SMILES:   O(C)c1cc(ccc1O)C\C(=C(/O)\C)\C(=O)C
InChI:   InChI=1/C13H16O4/c1-8(14)11(9(2)15)6-10-4-5-12(16)13(7-10)17-3/h4-5,7,14,16H,6H2,1-3H3/b11-8-

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)=71.0306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.267 g/mol  logS: -1.6439  SlogP: 2.36427  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.110911  Sterimol/B1: 2.45968  Sterimol/B2: 2.88482  Sterimol/B3: 3.96062
  Sterimol/B4: 7.74439  Sterimol/L: 12.0288 
 
 Surface and Volume Properties
  Accessible surface: 449.378  Positive charged surface: 287.269  Negative charged surface: 162.109  Volume: 231.75
  Hydrophobic surface: 328.014  Hydrophilic surface: 121.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:  
   
Parent related molecule:


MMs02996556
PUBCHEM-ZINC03121812