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ACROSORGANICS-ZINC01081497

 MMsINC code: MMs00008624
Type: Neutral
Formula: C7H4BrFO2
SMILES:   Brc1cc(F)c(cc1)C(O)=O
InChI:   InChI=1/C7H4BrFO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)

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Potential Energy
Epot(MMFF94)=18.5485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.009 g/mol  logS: -2.73965  SlogP: 2.2864  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.0217e-07  Sterimol/B1: 2.16549  Sterimol/B2: 2.16651  Sterimol/B3: 2.47032
  Sterimol/B4: 5.2772  Sterimol/L: 11.3239 
 
 Surface and Volume Properties
  Accessible surface: 332.209  Positive charged surface: 120.97  Negative charged surface: 211.239  Volume: 146.875
  Hydrophobic surface: 239.152  Hydrophilic surface: 93.057
 
 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


MMs00008625
ACROSORGANICS-ZINC01081497