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APOLLO-ZINC00061952

 MMsINC code: MMs00042287
Type: Neutral
Formula: C6H2ClF2NO2
SMILES:   Clc1c(F)c([N+](=O)[O-])ccc1F
InChI:   InChI=1/C6H2ClF2NO2/c7-5-3(8)1-2-4(6(5)9)10(11)12/h1-2H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.0005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.536 g/mol  logS: -3.49936  SlogP: 2.5264  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.72133e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09851  Sterimol/B3: 2.55503
  Sterimol/B4: 5.7754  Sterimol/L: 9.57194 
 
 Surface and Volume Properties
  Accessible surface: 311.322  Positive charged surface: 82.091  Negative charged surface: 229.231  Volume: 130.875
  Hydrophobic surface: 230.674  Hydrophilic surface: 80.648
 
 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.