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


PUBCHEM-ZINC06037446

 MMsINC code: MMs03507487
Type: Neutral
Formula: C16H18O5
SMILES:   O1C(CCC\C=C\C(=O)c2c(CC1=O)cc(O)cc2O)C
InChI:   InChI=1/C16H18O5/c1-10-5-3-2-4-6-13(18)16-11(8-15(20)21-10)7-12(17)9-14(16)19/h4,6-7,9-10,17,19H,2-3,5,8H2,1H3/b6-4+/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)=112.276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.315 g/mol  logS: -2.98987  SlogP: 2.49477  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0849693  Sterimol/B1: 2.04615  Sterimol/B2: 2.25428  Sterimol/B3: 4.27686
  Sterimol/B4: 6.94879  Sterimol/L: 13.4306 
 
 Surface and Volume Properties
  Accessible surface: 481.06  Positive charged surface: 317.275  Negative charged surface: 163.785  Volume: 269.25
  Hydrophobic surface: 307.761  Hydrophilic surface: 173.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.