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


PUBCHEM-ZINC06036341

 MMsINC code: MMs03506162
Type: Neutral
Formula: C13H24O3
SMILES:   O1C(CCC1=O)C(CCCC(OC)(C)C)C
InChI:   InChI=1/C13H24O3/c1-10(11-7-8-12(14)16-11)6-5-9-13(2,3)15-4/h10-11H,5-9H2,1-4H3/t10-,11-/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)=52.4142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.332 g/mol  logS: -2.03715  SlogP: 2.9234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822688  Sterimol/B1: 2.52926  Sterimol/B2: 2.62365  Sterimol/B3: 4.31937
  Sterimol/B4: 4.94409  Sterimol/L: 14.7056 
 
 Surface and Volume Properties
  Accessible surface: 479.176  Positive charged surface: 351.783  Negative charged surface: 127.393  Volume: 245.5
  Hydrophobic surface: 360.651  Hydrophilic surface: 118.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:  
   

Ions/Tautomers related molecules: no related molecules available.