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


NCID-ZINC01718583

 MMsINC code: MMs02343895
Type: Neutral
Formula: C6H12O5
SMILES:   O(C(=O)C(O)C)CC(O)CO
InChI:   InChI=1/C6H12O5/c1-4(8)6(10)11-3-5(9)2-7/h4-5,7-9H,2-3H2,1H3/t4-,5+/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)=45.8316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.157 g/mol  logS: 0.2817  SlogP: -1.7364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791386  Sterimol/B1: 2.17525  Sterimol/B2: 2.77021  Sterimol/B3: 3.63782
  Sterimol/B4: 4.47325  Sterimol/L: 12.5856 
 
 Surface and Volume Properties
  Accessible surface: 373.271  Positive charged surface: 264.391  Negative charged surface: 108.88  Volume: 150.625
  Hydrophobic surface: 165.083  Hydrophilic surface: 208.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.