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


PUBCHEM-ZINC03581025

 MMsINC code: MMs03016935
Type: Neutral
Formula: C5H14NO6P
SMILES:   P(OCC(O)C(O)CCN)(O)(O)=O
InChI:   InChI=1/C5H14NO6P/c6-2-1-4(7)5(8)3-12-13(9,10)11/h4-5,7-8H,1-3,6H2,(H2,9,10,11)/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)=-48.8786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.142 g/mol  logS: 1.33637  SlogP: -2.9039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567546  Sterimol/B1: 2.47056  Sterimol/B2: 3.38083  Sterimol/B3: 3.60332
  Sterimol/B4: 3.78952  Sterimol/L: 14.2655 
 
 Surface and Volume Properties
  Accessible surface: 410.835  Positive charged surface: 274.076  Negative charged surface: 136.759  Volume: 174.5
  Hydrophobic surface: 114.76  Hydrophilic surface: 296.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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


MMs03016936
PUBCHEM-ZINC03581025