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


PUBCHEM-ZINC00899227

 MMsINC code: MMs02741985
Type: Tautomer
Formula: C12H10O4
SMILES:   OC1=C(C)C(=O)c2c(C1=O)c(ccc2O)C
InChI:   InChI=1/C12H10O4/c1-5-3-4-7(13)9-8(5)12(16)11(15)6(2)10(9)14/h3-4,13,15H,1-2H3

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)=81.9852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.208 g/mol  logS: -2.45236  SlogP: 1.91162  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0272873  Sterimol/B1: 2.37947  Sterimol/B2: 2.38202  Sterimol/B3: 2.49352
  Sterimol/B4: 7.06659  Sterimol/L: 11.1292 
 
 Surface and Volume Properties
  Accessible surface: 393.497  Positive charged surface: 225.729  Negative charged surface: 167.768  Volume: 193.375
  Hydrophobic surface: 250.699  Hydrophilic surface: 142.798
 
 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:


MMs02741984
PUBCHEM-ZINC00899227