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NCID-ZINC01615406

 MMsINC code: MMs02265073
Type: Neutral
Formula: C7H3Cl2NO2
SMILES:   Clc1cc2NC(Oc2cc1Cl)=O
InChI:   InChI=1/C7H3Cl2NO2/c8-3-1-5-6(2-4(3)9)12-7(11)10-5/h1-2H,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.1045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.012 g/mol  logS: -3.63094  SlogP: 2.9177  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.63424e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09861  Sterimol/B3: 2.55726
  Sterimol/B4: 5.31668  Sterimol/L: 11.124 
 
 Surface and Volume Properties
  Accessible surface: 337.197  Positive charged surface: 122.765  Negative charged surface: 214.432  Volume: 148.875
  Hydrophobic surface: 228.381  Hydrophilic surface: 108.816
 
 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.