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PUBCHEM-ZINC01843521

 MMsINC code: MMs02822580
Type: Neutral
Formula: C7H3ClF3NO2
SMILES:   Clc1cc(cc([N+](=O)[O-])c1)C(F)(F)F
InChI:   InChI=1/C7H3ClF3NO2/c8-5-1-4(7(9,10)11)2-6(3-5)12(13)14/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.553 g/mol  logS: -3.96595  SlogP: 3.5785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363857  Sterimol/B1: 2.15597  Sterimol/B2: 2.81452  Sterimol/B3: 3.30793
  Sterimol/B4: 6.52483  Sterimol/L: 10.2729 
 
 Surface and Volume Properties
  Accessible surface: 351.451  Positive charged surface: 60.0223  Negative charged surface: 291.428  Volume: 151
  Hydrophobic surface: 165.823  Hydrophilic surface: 185.628
 
 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.