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


PUBCHEM-ZINC01529734

 MMsINC code: MMs02813028
Type: Neutral
Formula: C5H13N2O6P
SMILES:   P(OCC(N)C(O)=O)(OCCN)(O)=O
InChI:   InChI=1/C5H13N2O6P/c6-1-2-12-14(10,11)13-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)(H,10,11)/t4-/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)=-13.3919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.141 g/mol  logS: 1.10068  SlogP: -2.5796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933341  Sterimol/B1: 3.30143  Sterimol/B2: 3.39655  Sterimol/B3: 4.21372
  Sterimol/B4: 4.43065  Sterimol/L: 13.7261 
 
 Surface and Volume Properties
  Accessible surface: 441.536  Positive charged surface: 305.9  Negative charged surface: 135.636  Volume: 181.625
  Hydrophobic surface: 133.235  Hydrophilic surface: 308.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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.