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ACROSORGANICS-ZINC02526219

 MMsINC code: MMs00013923
Type: Neutral
Formula: C7H2ClF3O2
SMILES:   Clc1c(F)c(cc(F)c1F)C(O)=O
InChI:   InChI=1/C7H2ClF3O2/c8-4-5(10)2(7(12)13)1-3(9)6(4)11/h1H,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.5708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.538 g/mol  logS: -2.97351  SlogP: 2.4555  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.44794e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09797  Sterimol/B3: 2.96901
  Sterimol/B4: 5.54892  Sterimol/L: 10.1277 
 
 Surface and Volume Properties
  Accessible surface: 322.205  Positive charged surface: 111.629  Negative charged surface: 210.576  Volume: 140.625
  Hydrophobic surface: 230.204  Hydrophilic surface: 92.001
 
 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


MMs00013924
ACROSORGANICS-ZINC02526219