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


COMBIBLOCK-ZINC04362879

 MMsINC code: MMs01120406
Type: Ionized
Formula: C8H8NO3-
SMILES:   O(CC)c1nccc(c1)C(=O)[O-]
InChI:   InChI=1/C8H9NO3/c1-2-12-7-5-6(8(10)11)3-4-9-7/h3-5H,2H2,1H3,(H,10,11)/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)=19.0244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.156 g/mol  logS: -1.04544  SlogP: -0.1562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204568  Sterimol/B1: 2.38261  Sterimol/B2: 2.38485  Sterimol/B3: 3.81692
  Sterimol/B4: 4.8729  Sterimol/L: 12.5136 
 
 Surface and Volume Properties
  Accessible surface: 356.925  Positive charged surface: 218.958  Negative charged surface: 137.968  Volume: 153.5
  Hydrophobic surface: 222.869  Hydrophilic surface: 134.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs01120405
COMBIBLOCK-ZINC04362879