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


APOLLO-ZINC01684372

 MMsINC code: MMs00049783
Type: Ionized
Formula: C10H7O3-
SMILES:   O=C(\C=C\c1ccccc1)C(=O)[O-]
InChI:   InChI=1/C10H8O3/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-7H,(H,12,13)/p-1/b7-6+

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)=59.8296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.163 g/mol  logS: -2.4519  SlogP: 0.0188  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0149658  Sterimol/B1: 2.40596  Sterimol/B2: 2.49149  Sterimol/B3: 3.50241
  Sterimol/B4: 4.18665  Sterimol/L: 13.2699 
 
 Surface and Volume Properties
  Accessible surface: 373.66  Positive charged surface: 162.709  Negative charged surface: 210.951  Volume: 165.125
  Hydrophobic surface: 236.858  Hydrophilic surface: 136.802
 
 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:


MMs00049782
APOLLO-ZINC01684372