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


PUBCHEM-ZINC03124046

 MMsINC code: MMs02997333
Type: Neutral
Formula: C11H12O3
SMILES:   OC(=O)c1c(C)c(C=O)c(cc1C)C
InChI:   InChI=1/C11H12O3/c1-6-4-7(2)10(11(13)14)8(3)9(6)5-12/h4-5H,1-3H3,(H,13,14)

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)=61.7583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.214 g/mol  logS: -2.78215  SlogP: 2.12256  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.061573  Sterimol/B1: 2.67791  Sterimol/B2: 3.06094  Sterimol/B3: 3.44221
  Sterimol/B4: 5.75659  Sterimol/L: 10.5321 
 
 Surface and Volume Properties
  Accessible surface: 379.32  Positive charged surface: 225.3  Negative charged surface: 154.021  Volume: 187.75
  Hydrophobic surface: 251.336  Hydrophilic surface: 127.984
 
 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


MMs02997334
PUBCHEM-ZINC03124046