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


PUBCHEM-ZINC06116563

 MMsINC code: MMs03545540
Type: Neutral
Formula: C13H11ClNO4P
SMILES:   ClCP(Oc1ccc([N+](=O)[O-])cc1)(=O)c1ccccc1
InChI:   InChI=1/C13H11ClNO4P/c14-10-20(18,13-4-2-1-3-5-13)19-12-8-6-11(7-9-12)15(16)17/h1-9H,10H2/t20-/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)=77.0863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.661 g/mol  logS: -4.14377  SlogP: 2.7033  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0862011  Sterimol/B1: 3.2663  Sterimol/B2: 3.56058  Sterimol/B3: 4.40206
  Sterimol/B4: 5.1984  Sterimol/L: 15.8424 
 
 Surface and Volume Properties
  Accessible surface: 494.226  Positive charged surface: 201.12  Negative charged surface: 293.106  Volume: 259.25
  Hydrophobic surface: 336.937  Hydrophilic surface: 157.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.