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


PUBCHEM-ZINC05851513

 MMsINC code: MMs03417018
Type: Ionized
Formula: C8H13O8-
SMILES:   O1C(C(O)CO)C(O)C(O)CC1(O)C(=O)[O-]
InChI:   InChI=1/C8H14O8/c9-2-4(11)6-5(12)3(10)1-8(15,16-6)7(13)14/h3-6,9-12,15H,1-2H2,(H,13,14)/p-1/t3-,4-,5-,6-,8-/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)=67.5545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.184 g/mol  logS: 0.61666  SlogP: -4.7112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144914  Sterimol/B1: 3.46874  Sterimol/B2: 3.47101  Sterimol/B3: 4.1503
  Sterimol/B4: 5.2515  Sterimol/L: 10.9536 
 
 Surface and Volume Properties
  Accessible surface: 398.072  Positive charged surface: 251.551  Negative charged surface: 146.521  Volume: 186.5
  Hydrophobic surface: 124.941  Hydrophilic surface: 273.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 2  Basic groups: 0
  Chiral centers: 5
 
 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:


MMs03417017
PUBCHEM-ZINC05851513