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


ALFAAESAR-ZINC03830896

 MMsINC code: MMs00024290
Type: Ionized
Formula: C3H7O6P-2
SMILES:   P(OCC(O)CO)(=O)([O-])[O-]
InChI:   InChI=1/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/p-2/t3-/m1/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)=-21.4926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.057 g/mol  logS: 1.08646  SlogP: -3.8853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125389  Sterimol/B1: 2.9219  Sterimol/B2: 3.01024  Sterimol/B3: 3.13037
  Sterimol/B4: 3.62042  Sterimol/L: 10.2607 
 
 Surface and Volume Properties
  Accessible surface: 297.825  Positive charged surface: 139.153  Negative charged surface: 158.672  Volume: 117.5
  Hydrophobic surface: 108.318  Hydrophilic surface: 189.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 3  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:  
   
Parent related molecule:


MMs00024289
ALFAAESAR-ZINC03830896