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ENAMINE-ZINC02568736

 MMsINC code: MMs01251963
Type: Tautomer
Formula: C8H5ClF2O3
SMILES:   ClC(F)(F)Oc1ccc(cc1)C(O)=O
InChI:   InChI=1/C8H5ClF2O3/c9-8(10,11)14-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.5856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.574 g/mol  logS: -2.9852  SlogP: 2.9726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199893  Sterimol/B1: 2.63695  Sterimol/B2: 2.64018  Sterimol/B3: 2.70142
  Sterimol/B4: 4.88359  Sterimol/L: 12.8984 
 
 Surface and Volume Properties
  Accessible surface: 370.333  Positive charged surface: 126.323  Negative charged surface: 244.01  Volume: 163.875
  Hydrophobic surface: 134.936  Hydrophilic surface: 235.397
 
 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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Parent related molecule:


MMs01251962
ENAMINE-ZINC02568736