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


MAYBRIDGE-ZINC00152762

 MMsINC code: MMs02142176
Type: Ionized
Formula: C11H7O4-
SMILES:   o1c(ccc1Oc1ccccc1)C(=O)[O-]
InChI:   InChI=1/C11H8O4/c12-11(13)9-6-7-10(15-9)14-8-4-2-1-3-5-8/h1-7H,(H,12,13)/p-1

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)=44.3628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.173 g/mol  logS: -3.46027  SlogP: 1.4354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871866  Sterimol/B1: 2.95438  Sterimol/B2: 3.16733  Sterimol/B3: 3.72743
  Sterimol/B4: 4.79636  Sterimol/L: 12.1804 
 
 Surface and Volume Properties
  Accessible surface: 397.848  Positive charged surface: 182.704  Negative charged surface: 215.145  Volume: 182
  Hydrophobic surface: 291.653  Hydrophilic surface: 106.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02142175
MAYBRIDGE-ZINC00152762