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


PUBCHEM-ZINC05601135

 MMsINC code: MMs03320611
Type: Neutral
Formula: C13H16O4
SMILES:   O1CCOC12C=CC1OC(=O)CC2(C1)CC=C
InChI:   InChI=1/C13H16O4/c1-2-4-12-8-10(17-11(14)9-12)3-5-13(12)15-6-7-16-13/h2-3,5,10H,1,4,6-9H2/t10-,12+/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)=59.2935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.267 g/mol  logS: -2.33192  SlogP: 1.5674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.302037  Sterimol/B1: 2.67273  Sterimol/B2: 2.95556  Sterimol/B3: 4.4958
  Sterimol/B4: 6.38882  Sterimol/L: 11.1202 
 
 Surface and Volume Properties
  Accessible surface: 412.024  Positive charged surface: 281.665  Negative charged surface: 130.359  Volume: 218.625
  Hydrophobic surface: 277.061  Hydrophilic surface: 134.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.