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


PUBCHEM-ZINC00405330

 MMsINC code: MMs02676878
Type: Neutral
Formula: C9H12O3
SMILES:   o1cc(C)c(C(OCC)=O)c1C
InChI:   InChI=1/C9H12O3/c1-4-11-9(10)8-6(2)5-12-7(8)3/h5H,4H2,1-3H3

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)=26.4658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.192 g/mol  logS: -2.16633  SlogP: 2.07314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101204  Sterimol/B1: 2.11985  Sterimol/B2: 4.09623  Sterimol/B3: 4.36405
  Sterimol/B4: 5.12702  Sterimol/L: 11.698 
 
 Surface and Volume Properties
  Accessible surface: 388.71  Positive charged surface: 229.182  Negative charged surface: 159.528  Volume: 170
  Hydrophobic surface: 321.406  Hydrophilic surface: 67.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.