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PUBCHEM-ZINC06224401

 MMsINC code: MMs03619429
Type: Neutral
Formula: C9H9BrFNO2
SMILES:   Brc1cc(F)c(cc1)CC(N)C(O)=O
InChI:   InChI=1/C9H9BrFNO2/c10-6-2-1-5(7(11)4-6)3-8(12)9(13)14/h1-2,4,8H,3,12H2,(H,13,14)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=36.474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.078 g/mol  logS: -2.49248  SlogP: 1.54257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934233  Sterimol/B1: 2.4133  Sterimol/B2: 2.70866  Sterimol/B3: 3.53238
  Sterimol/B4: 4.94474  Sterimol/L: 13.2469 
 
 Surface and Volume Properties
  Accessible surface: 406.401  Positive charged surface: 183.519  Negative charged surface: 222.882  Volume: 192.25
  Hydrophobic surface: 265.685  Hydrophilic surface: 140.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.