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


AURORAFEINCHEMIE-ZINC02391396

 MMsINC code: MMs00452979
Type: Neutral
Formula: C5H12O5P2
SMILES:   P1(OP(OCC1)OCC)(OC)=O
InChI:   InChI=1/C5H12O5P2/c1-3-8-11-9-4-5-12(6,7-2)10-11/h3-5H2,1-2H3/t12-/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)=-4.82424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.094 g/mol  logS: -0.36967  SlogP: 1.0659  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0790258  Sterimol/B1: 2.71036  Sterimol/B2: 3.2887  Sterimol/B3: 3.81961
  Sterimol/B4: 5.88296  Sterimol/L: 12.1533 
 
 Surface and Volume Properties
  Accessible surface: 409.853  Positive charged surface: 317.002  Negative charged surface: 92.8504  Volume: 173.125
  Hydrophobic surface: 298.369  Hydrophilic surface: 111.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.