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NCID-ZINC01605844

 MMsINC code: MMs02257993
Type: Neutral
Formula: C8H7Cl2NO2
SMILES:   ClCc1ccc(cc1[N+](=O)[O-])CCl
InChI:   InChI=1/C8H7Cl2NO2/c9-4-6-1-2-7(5-10)8(3-6)11(12)13/h1-3H,4-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.0439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.055 g/mol  logS: -3.65279  SlogP: 3.6052  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0693569  Sterimol/B1: 2.70861  Sterimol/B2: 3.49368  Sterimol/B3: 3.51316
  Sterimol/B4: 6.13312  Sterimol/L: 11.1721 
 
 Surface and Volume Properties
  Accessible surface: 378.702  Positive charged surface: 138.079  Negative charged surface: 240.623  Volume: 176.375
  Hydrophobic surface: 158.589  Hydrophilic surface: 220.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.