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


PUBCHEM-ZINC05424282

 MMsINC code: MMs03265880
Type: Tautomer
Formula: C12H18O4
SMILES:   OC=1CCC(=O)C=1C(=O)CCC(O)CCC
InChI:   InChI=1/C12H18O4/c1-2-3-8(13)4-5-9(14)12-10(15)6-7-11(12)16/h8,13,15H,2-7H2,1H3/t8-/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)=17.5475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.272 g/mol  logS: -1.28076  SlogP: 1.6717  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0349786  Sterimol/B1: 2.34517  Sterimol/B2: 3.58655  Sterimol/B3: 3.95332
  Sterimol/B4: 4.04614  Sterimol/L: 15.5882 
 
 Surface and Volume Properties
  Accessible surface: 462.375  Positive charged surface: 317.216  Negative charged surface: 145.16  Volume: 223.25
  Hydrophobic surface: 300.006  Hydrophilic surface: 162.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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:  
   
Parent related molecule:


MMs03265879
PUBCHEM-ZINC05424282