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


ALFAAESAR-ZINC04863228

 MMsINC code: MMs00025155
Type: Neutral
Formula: C10H8O4
SMILES:   Oc1ccc(cc1)C(=O)\C=C\C(O)=O
InChI:   InChI=1/C10H8O4/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-6,11H,(H,13,14)/b6-5+

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)=32.3134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.17 g/mol  logS: -1.8295  SlogP: 1.2157  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00279183  Sterimol/B1: 2.1708  Sterimol/B2: 2.1719  Sterimol/B3: 2.5478
  Sterimol/B4: 5.28648  Sterimol/L: 13.846 
 
 Surface and Volume Properties
  Accessible surface: 386.877  Positive charged surface: 192.567  Negative charged surface: 194.31  Volume: 173
  Hydrophobic surface: 197.258  Hydrophilic surface: 189.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00025156
ALFAAESAR-ZINC04863228