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


ENAMINE-ZINC02647826

 MMsINC code: MMs01273368
Type: Ionized
Formula: C10H7O4-
SMILES:   o1cc(c2c1cc(O)cc2)CC(=O)[O-]
InChI:   InChI=1/C10H8O4/c11-7-1-2-8-6(3-10(12)13)5-14-9(8)4-7/h1-2,4-5,11H,3H2,(H,12,13)/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)=22.9437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.162 g/mol  logS: -2.75958  SlogP: 0.43077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543471  Sterimol/B1: 2.72132  Sterimol/B2: 2.93982  Sterimol/B3: 3.56569
  Sterimol/B4: 5.35485  Sterimol/L: 11.3027 
 
 Surface and Volume Properties
  Accessible surface: 362.768  Positive charged surface: 170.828  Negative charged surface: 186.913  Volume: 167.125
  Hydrophobic surface: 218.622  Hydrophilic surface: 144.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01273367
ENAMINE-ZINC02647826