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


PUBCHEM-ZINC03607439

 MMsINC code: MMs03020533
Type: Neutral
Formula: C12H16O3
SMILES:   O1CCCOc2c1cc(cc2)C(O)CC
InChI:   InChI=1/C12H16O3/c1-2-10(13)9-4-5-11-12(8-9)15-7-3-6-14-11/h4-5,8,10,13H,2-3,6-7H2,1H3/t10-/m0/s1

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)=56.9257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.257 g/mol  logS: -2.13625  SlogP: 2.3868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515295  Sterimol/B1: 2.62632  Sterimol/B2: 3.33538  Sterimol/B3: 3.53759
  Sterimol/B4: 5.07734  Sterimol/L: 13.4786 
 
 Surface and Volume Properties
  Accessible surface: 419.035  Positive charged surface: 304.037  Negative charged surface: 114.997  Volume: 207.125
  Hydrophobic surface: 338.851  Hydrophilic surface: 80.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.