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


NCID-ZINC05051791

 MMsINC code: MMs02433509
Type: Neutral
Formula: C7H12O6
SMILES:   O1C(C(OC)=O)C(O)C(O)C1CO
InChI:   InChI=1/C7H12O6/c1-12-7(11)6-5(10)4(9)3(2-8)13-6/h3-6,8-10H,2H2,1H3/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)=63.2703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.167 g/mol  logS: 0.31743  SlogP: -2.3591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820496  Sterimol/B1: 2.91289  Sterimol/B2: 3.21015  Sterimol/B3: 3.28047
  Sterimol/B4: 4.92463  Sterimol/L: 11.8471 
 
 Surface and Volume Properties
  Accessible surface: 379.128  Positive charged surface: 299.033  Negative charged surface: 80.0952  Volume: 164.5
  Hydrophobic surface: 201.025  Hydrophilic surface: 178.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.