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


PUBCHEM-ZINC05117102

 MMsINC code: MMs03204709
Type: Tautomer
Formula: C14H16O4
SMILES:   OC=1CCCC=1C(=O)CCc1cc(O)ccc1O
InChI:   InChI=1/C14H16O4/c15-10-5-7-12(16)9(8-10)4-6-14(18)11-2-1-3-13(11)17/h5,7-8,15-17H,1-4,6H2

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)=50.7492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.278 g/mol  logS: -1.21322  SlogP: 2.59547  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100425  Sterimol/B1: 2.92083  Sterimol/B2: 3.48078  Sterimol/B3: 4.23772
  Sterimol/B4: 4.26229  Sterimol/L: 14.4289 
 
 Surface and Volume Properties
  Accessible surface: 479.856  Positive charged surface: 309.462  Negative charged surface: 170.394  Volume: 236.75
  Hydrophobic surface: 316.248  Hydrophilic surface: 163.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:  
   
Parent related molecule:


MMs03204706
PUBCHEM-ZINC05117102