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MAYBRIDGE-ZINC00169473

 MMsINC code: MMs02145705
Type: Neutral
Formula: C7H3ClF3NO2
SMILES:   Clc1cc(cnc1C(O)=O)C(F)(F)F
InChI:   InChI=1/C7H3ClF3NO2/c8-4-1-3(7(9,10)11)2-12-5(4)6(13)14/h1-2H,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.553 g/mol  logS: -2.0399  SlogP: 2.7635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024933  Sterimol/B1: 2.15643  Sterimol/B2: 2.81545  Sterimol/B3: 3.57933
  Sterimol/B4: 4.83444  Sterimol/L: 10.6785 
 
 Surface and Volume Properties
  Accessible surface: 346.843  Positive charged surface: 122.812  Negative charged surface: 224.031  Volume: 153.125
  Hydrophobic surface: 133.945  Hydrophilic surface: 212.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02145706
MAYBRIDGE-ZINC00169473