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


PUBCHEM-ZINC00409308

 MMsINC code: MMs02677977
Type: Tautomer
Formula: C10H14O4
SMILES:   OC1=CC(=O)CC(C)C1C(OCC)=O
InChI:   InChI=1/C10H14O4/c1-3-14-10(13)9-6(2)4-7(11)5-8(9)12/h5-6,9,12H,3-4H2,1-2H3/t6-,9+/m1/s1

Download   format file 
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)=36.3507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.218 g/mol  logS: -1.3414  SlogP: 1.2165  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0633201  Sterimol/B1: 2.62941  Sterimol/B2: 3.17876  Sterimol/B3: 4.31025
  Sterimol/B4: 4.54585  Sterimol/L: 12.659 
 
 Surface and Volume Properties
  Accessible surface: 395.801  Positive charged surface: 260.346  Negative charged surface: 135.454  Volume: 188.375
  Hydrophobic surface: 249.826  Hydrophilic surface: 145.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:  
   
Parent related molecule:


MMs02677975
PUBCHEM-ZINC00409308