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


IBS-ZINC02273340

 MMsINC code: MMs01820951
Type: Tautomer
Formula: C12H12O4
SMILES:   OC(=O)/C(/O)=C\C(=O)c1c(cccc1C)C
InChI:   InChI=1/C12H12O4/c1-7-4-3-5-8(2)11(7)9(13)6-10(14)12(15)16/h3-6,14H,1-2H3,(H,15,16)/b10-6+

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)=71.4922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.224 g/mol  logS: -2.81337  SlogP: 2.01264  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.116078  Sterimol/B1: 2.23667  Sterimol/B2: 2.9237  Sterimol/B3: 3.88673
  Sterimol/B4: 7.27697  Sterimol/L: 12.4347 
 
 Surface and Volume Properties
  Accessible surface: 415.86  Positive charged surface: 240.82  Negative charged surface: 175.041  Volume: 205.875
  Hydrophobic surface: 272.327  Hydrophilic surface: 143.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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:


MMs01820949
IBS-ZINC02273340