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PUBCHEM-ZINC06092020

 MMsINC code: MMs03538110
Type: Neutral
Formula: C7H3ClF3NO2
SMILES:   Clc1cc([N+](=O)[O-])c(cc1)C(F)(F)F
InChI:   InChI=1/C7H3ClF3NO2/c8-4-1-2-5(7(9,10)11)6(3-4)12(13)14/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6729 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: 0.0416013  Sterimol/B1: 2.63693  Sterimol/B2: 2.6392  Sterimol/B3: 2.92048
  Sterimol/B4: 5.92857  Sterimol/L: 10.0865 
 
 Surface and Volume Properties
  Accessible surface: 337.178  Positive charged surface: 68.9309  Negative charged surface: 268.247  Volume: 149.75
  Hydrophobic surface: 180.594  Hydrophilic surface: 156.584
 
 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.