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


NCID-ZINC01681049

 MMsINC code: MMs02315031
Type: Neutral
Formula: C12H20NO3P
SMILES:   P(OCC)(OCC)(=O)Cc1ccc(cc1)CN
InChI:   InChI=1/C12H20NO3P/c1-3-15-17(14,16-4-2)10-12-7-5-11(9-13)6-8-12/h5-8H,3-4,9-10,13H2,1-2H3

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)=31.1729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.27 g/mol  logS: -1.69862  SlogP: 2.374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638643  Sterimol/B1: 2.18695  Sterimol/B2: 3.27563  Sterimol/B3: 3.53863
  Sterimol/B4: 7.48302  Sterimol/L: 15.9821 
 
 Surface and Volume Properties
  Accessible surface: 521.734  Positive charged surface: 370.853  Negative charged surface: 150.881  Volume: 253.125
  Hydrophobic surface: 369.428  Hydrophilic surface: 152.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02315032
NCID-ZINC01681049