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


PHARMEK-ZINC01311734

 MMsINC code: MMs02621135
Type: Neutral
Formula: C13H13ClNO2P
SMILES:   Clc1ccc(OP(=O)(Nc2ccccc2)C)cc1
InChI:   InChI=1/C13H13ClNO2P/c1-18(16,15-12-5-3-2-4-6-12)17-13-9-7-11(14)8-10-13/h2-10H,1H3,(H,15,16)/t18-/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)=55.484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.679 g/mol  logS: -3.31434  SlogP: 3.5836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0853929  Sterimol/B1: 2.19282  Sterimol/B2: 2.82992  Sterimol/B3: 4.24316
  Sterimol/B4: 4.77889  Sterimol/L: 16.0098 
 
 Surface and Volume Properties
  Accessible surface: 484.272  Positive charged surface: 227.596  Negative charged surface: 256.677  Volume: 247.875
  Hydrophobic surface: 412.263  Hydrophilic surface: 72.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.