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PUBCHEM-ZINC02163679

 MMsINC code: MMs02878165
Type: Neutral
Formula: C9H6ClF3O3
SMILES:   ClC(F)C(F)(F)Oc1ccc(cc1)C(O)=O
InChI:   InChI=1/C9H6ClF3O3/c10-8(11)9(12,13)16-6-3-1-5(2-4-6)7(14)15/h1-4,8H,(H,14,15)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.591 g/mol  logS: -3.13366  SlogP: 3.7306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232618  Sterimol/B1: 2.63114  Sterimol/B2: 2.64579  Sterimol/B3: 2.71191
  Sterimol/B4: 4.88333  Sterimol/L: 13.6948 
 
 Surface and Volume Properties
  Accessible surface: 404.793  Positive charged surface: 148.829  Negative charged surface: 255.964  Volume: 184
  Hydrophobic surface: 154.814  Hydrophilic surface: 249.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02878166
PUBCHEM-ZINC02163679