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


PUBCHEM-ZINC05514042

 MMsINC code: MMs03293762
Type: Ionized
Formula: C12H19O4-
SMILES:   O(C(=O)C1CCCCC1C(=O)[O-])CCCC
InChI:   InChI=1/C12H20O4/c1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14/h9-10H,2-8H2,1H3,(H,13,14)/p-1/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)=7.52392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.28 g/mol  logS: -2.39498  SlogP: 0.886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619461  Sterimol/B1: 2.45563  Sterimol/B2: 3.91772  Sterimol/B3: 4.22767
  Sterimol/B4: 5.51391  Sterimol/L: 14.9383 
 
 Surface and Volume Properties
  Accessible surface: 473.225  Positive charged surface: 332.886  Negative charged surface: 140.339  Volume: 227.875
  Hydrophobic surface: 349.763  Hydrophilic surface: 123.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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:  
   
Parent related molecule:


MMs03293761
PUBCHEM-ZINC05514042