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


PUBCHEM-ZINC02140918

 MMsINC code: MMs02875983
Type: Ionized
Formula: C12H15O5-
SMILES:   O(C)c1c(OC)c(OC)ccc1CCC(=O)[O-]
InChI:   InChI=1/C12H16O5/c1-15-9-6-4-8(5-7-10(13)14)11(16-2)12(9)17-3/h4,6H,5,7H2,1-3H3,(H,13,14)/p-1

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)=64.3056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.247 g/mol  logS: -1.70926  SlogP: 0.39487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158279  Sterimol/B1: 2.69681  Sterimol/B2: 3.60315  Sterimol/B3: 3.87758
  Sterimol/B4: 6.27543  Sterimol/L: 13.6237 
 
 Surface and Volume Properties
  Accessible surface: 467.841  Positive charged surface: 344.289  Negative charged surface: 123.552  Volume: 229
  Hydrophobic surface: 354.943  Hydrophilic surface: 112.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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:


MMs02875982
PUBCHEM-ZINC02140918