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


PUBCHEM-ZINC01532497

 MMsINC code: MMs02813613
Type: Neutral
Formula: C4H10NO6P
SMILES:   P(OCC(O)C(O)C=N)(O)(O)=O
InChI:   InChI=1/C4H10NO6P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-7H,2H2,(H2,8,9,10)/b5-1-/t3-,4-/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)=-33.0958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.099 g/mol  logS: 0.99619  SlogP: -2.60313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948877  Sterimol/B1: 2.7474  Sterimol/B2: 3.06745  Sterimol/B3: 3.36218
  Sterimol/B4: 3.44534  Sterimol/L: 12.4334 
 
 Surface and Volume Properties
  Accessible surface: 369.897  Positive charged surface: 216.508  Negative charged surface: 153.389  Volume: 151.375
  Hydrophobic surface: 78.9288  Hydrophilic surface: 290.9682
 
 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


MMs02813614
PUBCHEM-ZINC01532497