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


ENAMINE-ZINC04218789

 MMsINC code: MMs01535815
Type: Neutral
Formula: C9H8O3
SMILES:   OC(=O)C(=O)c1ccc(cc1)C
InChI:   InChI=1/C9H8O3/c1-6-2-4-7(5-3-6)8(10)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)=54.306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.16 g/mol  logS: -2.15955  SlogP: 1.26232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011472  Sterimol/B1: 2.09378  Sterimol/B2: 2.50533  Sterimol/B3: 3.23445
  Sterimol/B4: 4.42957  Sterimol/L: 11.8618 
 
 Surface and Volume Properties
  Accessible surface: 347.272  Positive charged surface: 182.883  Negative charged surface: 164.389  Volume: 152
  Hydrophobic surface: 213.352  Hydrophilic surface: 133.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01535816
ENAMINE-ZINC04218789