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APOLLO-ZINC02243106

 MMsINC code: MMs00051082
Type: Neutral
Formula: C8H4ClF3O2
SMILES:   Clc1cc(C(F)(F)F)c(cc1)C(O)=O
InChI:   InChI=1/C8H4ClF3O2/c9-4-1-2-5(7(13)14)6(3-4)8(10,11)12/h1-3H,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.7471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.565 g/mol  logS: -3.14512  SlogP: 3.3685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369953  Sterimol/B1: 2.60645  Sterimol/B2: 2.63746  Sterimol/B3: 2.63966
  Sterimol/B4: 6.13636  Sterimol/L: 10.832 
 
 Surface and Volume Properties
  Accessible surface: 348.5  Positive charged surface: 109.582  Negative charged surface: 238.918  Volume: 157.125
  Hydrophobic surface: 178.685  Hydrophilic surface: 169.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00051083
APOLLO-ZINC02243106