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


NCID-ZINC05064744

 MMsINC code: MMs02436260
Type: Neutral
Formula: C13H16O4
SMILES:   OC(=O)C(C(Cc1ccccc1)(C)C)C(O)=O
InChI:   InChI=1/C13H16O4/c1-13(2,10(11(14)15)12(16)17)8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H,14,15)(H,16,17)

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)=65.7047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.267 g/mol  logS: -2.71373  SlogP: 2.04067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144282  Sterimol/B1: 2.22283  Sterimol/B2: 3.43332  Sterimol/B3: 4.19153
  Sterimol/B4: 4.81732  Sterimol/L: 13.0059 
 
 Surface and Volume Properties
  Accessible surface: 422.886  Positive charged surface: 252.613  Negative charged surface: 170.273  Volume: 224.875
  Hydrophobic surface: 247.698  Hydrophilic surface: 175.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02436261
NCID-ZINC05064744