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


PUBCHEM-ZINC02029350

 MMsINC code: MMs02858503
Type: Neutral
Formula: C12H22O4
SMILES:   OC(=O)C(CCCCCCC(C(O)=O)C)C
InChI:   InChI=1/C12H22O4/c1-9(11(13)14)7-5-3-4-6-8-10(2)12(15)16/h9-10H,3-8H2,1-2H3,(H,13,14)(H,15,16)/t9-,10-/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)=6.20689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.304 g/mol  logS: -2.21402  SlogP: 2.7684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444173  Sterimol/B1: 2.32706  Sterimol/B2: 2.5461  Sterimol/B3: 3.68272
  Sterimol/B4: 4.6462  Sterimol/L: 17.7144 
 
 Surface and Volume Properties
  Accessible surface: 502.982  Positive charged surface: 354.775  Negative charged surface: 148.207  Volume: 239.625
  Hydrophobic surface: 281.63  Hydrophilic surface: 221.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02858504
PUBCHEM-ZINC02029350