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


CHEMBLOCK-ZINC03117576

 MMsINC code: MMs00536876
Type: Neutral
Formula: C7H19NO6P2
SMILES:   P(O)(O)(=O)C(CN(CC)CC)CP(O)(O)=O
InChI:   InChI=1/C7H19NO6P2/c1-3-8(4-2)5-7(16(12,13)14)6-15(9,10)11/h7H,3-6H2,1-2H3,(H2,9,10,11)(H2,12,13,14)/t7-/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)=-76.4991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.178 g/mol  logS: 1.19619  SlogP: -2.0882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193915  Sterimol/B1: 2.1888  Sterimol/B2: 2.75541  Sterimol/B3: 3.99598
  Sterimol/B4: 7.74367  Sterimol/L: 12.2548 
 
 Surface and Volume Properties
  Accessible surface: 442.481  Positive charged surface: 264.698  Negative charged surface: 177.783  Volume: 227.625
  Hydrophobic surface: 176.089  Hydrophilic surface: 266.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00536877
CHEMBLOCK-ZINC03117576