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


PUBCHEM-ZINC04096220

 MMsINC code: MMs03089801
Type: Neutral
Formula: C7H15N2O8P
SMILES:   P(OCC1OC(NC(=O)CN)C(O)C1O)(O)(O)=O
InChI:   InChI=1/C7H15N2O8P/c8-1-4(10)9-7-6(12)5(11)3(17-7)2-16-18(13,14)15/h3,5-7,11-12H,1-2,8H2,(H,9,10)(H2,13,14,15)/t3-,5-,6-,7-/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)=-4.06931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.177 g/mol  logS: 1.19336  SlogP: -4.4529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636719  Sterimol/B1: 3.14472  Sterimol/B2: 3.55598  Sterimol/B3: 5.10986
  Sterimol/B4: 5.2668  Sterimol/L: 14.4995 
 
 Surface and Volume Properties
  Accessible surface: 496.009  Positive charged surface: 330.007  Negative charged surface: 166.002  Volume: 220.25
  Hydrophobic surface: 130.794  Hydrophilic surface: 365.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03089802
PUBCHEM-ZINC04096220