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


OAKWOOD-ZINC04299107

 MMsINC code: MMs02552668
Type: Neutral
Formula: C9H8O4
SMILES:   O(C)c1cc(C(O)=O)c(cc1)C=O
InChI:   InChI=1/C9H8O4/c1-13-7-3-2-6(5-10)8(4-7)9(11)12/h2-5H,1H3,(H,11,12)

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)=47.1148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.159 g/mol  logS: -1.41077  SlogP: 1.2059  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0121634  Sterimol/B1: 2.37081  Sterimol/B2: 2.37875  Sterimol/B3: 3.75171
  Sterimol/B4: 5.21327  Sterimol/L: 11.1852 
 
 Surface and Volume Properties
  Accessible surface: 355.886  Positive charged surface: 229.493  Negative charged surface: 126.394  Volume: 159.875
  Hydrophobic surface: 199.75  Hydrophilic surface: 156.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02552669
OAKWOOD-ZINC04299107