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


PUBCHEM-ZINC05159264

 MMsINC code: MMs03215135
Type: Neutral
Formula: C13H20O3
SMILES:   O1C2(\C=C\C(=O)C)C(CC(O)CC12C)(C)C
InChI:   InChI=1/C13H20O3/c1-9(14)5-6-13-11(2,3)7-10(15)8-12(13,4)16-13/h5-6,10,15H,7-8H2,1-4H3/b6-5+/t10-,12-,13+/m0/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)=50.5213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.3 g/mol  logS: -2.00891  SlogP: 1.8402  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.141404  Sterimol/B1: 3.00519  Sterimol/B2: 3.87546  Sterimol/B3: 4.78474
  Sterimol/B4: 4.92927  Sterimol/L: 13.4339 
 
 Surface and Volume Properties
  Accessible surface: 439.761  Positive charged surface: 290.389  Negative charged surface: 149.371  Volume: 232.875
  Hydrophobic surface: 307.349  Hydrophilic surface: 132.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.