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


PUBCHEM-ZINC05411236

 MMsINC code: MMs03260405
Type: Neutral
Formula: C3H6ClO6P
SMILES:   ClCC(OP(O)(O)=O)C(O)=O
InChI:   InChI=1/C3H6ClO6P/c4-1-2(3(5)6)10-11(7,8)9/h2H,1H2,(H,5,6)(H2,7,8,9)/t2-/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)=-67.028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.502 g/mol  logS: 0.0633  SlogP: -1.2825  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.109387  Sterimol/B1: 2.56708  Sterimol/B2: 3.31169  Sterimol/B3: 3.31421
  Sterimol/B4: 5.03975  Sterimol/L: 10.0515 
 
 Surface and Volume Properties
  Accessible surface: 336.645  Positive charged surface: 150.116  Negative charged surface: 186.529  Volume: 137.5
  Hydrophobic surface: 52.2686  Hydrophilic surface: 284.3764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03260406
PUBCHEM-ZINC05411236