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


ACROSORGANICS-ZINC00900788

 MMsINC code: MMs00008240
Type: Neutral
Formula: C6H6O3
SMILES:   o1c(ccc1C=O)CO
InChI:   InChI=1/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2

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)=21.9224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.111 g/mol  logS: -1.0665  SlogP: 0.8508  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0476077  Sterimol/B1: 2.35239  Sterimol/B2: 2.40962  Sterimol/B3: 2.79455
  Sterimol/B4: 5.03571  Sterimol/L: 10.1039 
 
 Surface and Volume Properties
  Accessible surface: 296.365  Positive charged surface: 182.099  Negative charged surface: 114.266  Volume: 113.625
  Hydrophobic surface: 155.548  Hydrophilic surface: 140.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.