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


PUBCHEM-ZINC05861030

 MMsINC code: MMs03421977
Type: Ionized
Formula: C8H15O6-
SMILES:   O1C(OCC)(CO)C([O-])C(O)C1CO
InChI:   InChI=1/C8H15O6/c1-2-13-8(4-10)7(12)6(11)5(3-9)14-8/h5-7,9-11H,2-4H2,1H3/q-1/t5-,6-,7+,8+/m1/s1

Download   format file 
Drug Similarity  |  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)=58.794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.202 g/mol  logS: 0.33081  SlogP: -1.7374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.353523  Sterimol/B1: 2.54199  Sterimol/B2: 3.99676  Sterimol/B3: 5.08469
  Sterimol/B4: 5.17918  Sterimol/L: 10.8013 
 
 Surface and Volume Properties
  Accessible surface: 392.243  Positive charged surface: 262.984  Negative charged surface: 129.259  Volume: 181.875
  Hydrophobic surface: 208.057  Hydrophilic surface: 184.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 1  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:


MMs03421976
PUBCHEM-ZINC05861030