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NCID-ZINC00396550

 MMsINC code: MMs02215556
Type: Neutral
Formula: C13H9Cl2NO2
SMILES:   Clc1cc(NC(Oc2ccc(Cl)cc2)=O)ccc1
InChI:   InChI=1/C13H9Cl2NO2/c14-9-4-6-12(7-5-9)18-13(17)16-11-3-1-2-10(15)8-11/h1-8H,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.126 g/mol  logS: -4.8647  SlogP: 4.6043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459387  Sterimol/B1: 2.75785  Sterimol/B2: 3.13596  Sterimol/B3: 3.40389
  Sterimol/B4: 5.88747  Sterimol/L: 15.3479 
 
 Surface and Volume Properties
  Accessible surface: 490.533  Positive charged surface: 199.356  Negative charged surface: 291.176  Volume: 237.75
  Hydrophobic surface: 436.031  Hydrophilic surface: 54.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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
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Ions/Tautomers related molecules: no related molecules available.