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


MAYBRIDGE-ZINC00001221

 MMsINC code: MMs02126471
Type: Neutral
Formula: C10H10O4
SMILES:   O(C(=O)C)c1c(cccc1C)C(O)=O
InChI:   InChI=1/C10H10O4/c1-6-4-3-5-8(10(12)13)9(6)14-7(2)11/h3-5H,1-2H3,(H,12,13)

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)=44.6384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.186 g/mol  logS: -1.86827  SlogP: 1.61852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664884  Sterimol/B1: 2.19069  Sterimol/B2: 2.28623  Sterimol/B3: 3.63479
  Sterimol/B4: 8.25425  Sterimol/L: 10.8878 
 
 Surface and Volume Properties
  Accessible surface: 383.456  Positive charged surface: 221.539  Negative charged surface: 161.917  Volume: 178.625
  Hydrophobic surface: 272.001  Hydrophilic surface: 111.455
 
 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


MMs02126472
MAYBRIDGE-ZINC00001221