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


PUBCHEM-ZINC02003984

 MMsINC code: MMs02845098
Type: Neutral
Formula: C8H22N2O5P2
SMILES:   P(OP(OCC)(OCC)=O)(=O)(N(C)C)N(C)C
InChI:   InChI=1/C8H22N2O5P2/c1-7-13-17(12,14-8-2)15-16(11,9(3)4)10(5)6/h7-8H2,1-6H3

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)=-58.0119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.221 g/mol  logS: 0.31026  SlogP: 0.275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174439  Sterimol/B1: 2.32488  Sterimol/B2: 3.02484  Sterimol/B3: 4.64113
  Sterimol/B4: 8.12784  Sterimol/L: 12.8927 
 
 Surface and Volume Properties
  Accessible surface: 506.473  Positive charged surface: 411.416  Negative charged surface: 95.0569  Volume: 260.25
  Hydrophobic surface: 411.416  Hydrophilic surface: 95.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.