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


AURORAFEINCHEMIE-ZINC03121795

 MMsINC code: MMs00455604
Type: Neutral
Formula: C9H6O3
SMILES:   O=Cc1cc(cc(c1)C=O)C=O
InChI:   InChI=1/C9H6O3/c10-4-7-1-8(5-11)3-9(2-7)6-12/h1-6H

Download   format file 
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)=35.2409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.144 g/mol  logS: -1.40321  SlogP: 1.1241  Reactive groups: 1
 
 Topological Properties
  Globularity: 3.39334e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09901  Sterimol/B3: 3.20455
  Sterimol/B4: 6.36912  Sterimol/L: 10.323 
 
 Surface and Volume Properties
  Accessible surface: 335.675  Positive charged surface: 195.531  Negative charged surface: 140.144  Volume: 152
  Hydrophobic surface: 150.543  Hydrophilic surface: 185.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.