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


NCID-ZINC05700765

 MMsINC code: MMs02486852
Type: Ionized
Formula: C8H13O8-
SMILES:   O(C(=O)C(O)C(O)C(O)C(O)C(=O)[O-])CC
InChI:   InChI=1/C8H14O8/c1-2-16-8(15)6(12)4(10)3(9)5(11)7(13)14/h3-6,9-12H,2H2,1H3,(H,13,14)/p-1/t3-,4+,5-,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)=45.5293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.184 g/mol  logS: 0.22795  SlogP: -4.257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552272  Sterimol/B1: 2.25436  Sterimol/B2: 3.09253  Sterimol/B3: 3.13643
  Sterimol/B4: 6.03183  Sterimol/L: 13.4383 
 
 Surface and Volume Properties
  Accessible surface: 419.424  Positive charged surface: 255.725  Negative charged surface: 163.699  Volume: 193
  Hydrophobic surface: 169.738  Hydrophilic surface: 249.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 2  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs02486851
NCID-ZINC05700765