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


NCID-ZINC04721244

 MMsINC code: MMs02396984
Type: Neutral
Formula: C6H10O5
SMILES:   O1C(C(O)C)C(O)C(O)C1=O
InChI:   InChI=1/C6H10O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-5,7-9H,1H3/t2-,3+,4-,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)=48.766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.141 g/mol  logS: 0.13286  SlogP: -1.9856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125308  Sterimol/B1: 2.90084  Sterimol/B2: 3.18853  Sterimol/B3: 3.42654
  Sterimol/B4: 4.22358  Sterimol/L: 10.3147 
 
 Surface and Volume Properties
  Accessible surface: 329.705  Positive charged surface: 220.108  Negative charged surface: 109.597  Volume: 138.625
  Hydrophobic surface: 112.61  Hydrophilic surface: 217.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.