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


PUBCHEM-ZINC04764169

 MMsINC code: MMs03168085
Type: Ionized
Formula: C8H12O5-2
SMILES:   OC(C(CCCC)C(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C8H14O5/c1-2-3-4-5(7(10)11)6(9)8(12)13/h5-6,9H,2-4H2,1H3,(H,10,11)(H,12,13)/p-2/t5-,6+/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)=42.106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.179 g/mol  logS: -1.52993  SlogP: -2.3465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107244  Sterimol/B1: 3.1819  Sterimol/B2: 3.52432  Sterimol/B3: 3.76185
  Sterimol/B4: 4.1309  Sterimol/L: 12.7075 
 
 Surface and Volume Properties
  Accessible surface: 381.743  Positive charged surface: 206.821  Negative charged surface: 174.923  Volume: 170.625
  Hydrophobic surface: 178.866  Hydrophilic surface: 202.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  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:


MMs03168084
PUBCHEM-ZINC04764169