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PUBCHEM-ZINC04466277

 MMsINC code: MMs03123079
Type: Neutral
Formula: C17H12BrFO
SMILES:   Brc1cc(ccc1F)\C=C\1/CCc2c(cccc2)C/1=O
InChI:   InChI=1/C17H12BrFO/c18-15-10-11(5-8-16(15)19)9-13-7-6-12-3-1-2-4-14(12)17(13)20/h1-5,8-10H,6-7H2/b13-9-

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Potential Energy
Epot(MMFF94)=77.6061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.184 g/mol  logS: -5.73771  SlogP: 4.80067  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0492191  Sterimol/B1: 2.8075  Sterimol/B2: 3.38886  Sterimol/B3: 3.42573
  Sterimol/B4: 6.10085  Sterimol/L: 15.3091 
 
 Surface and Volume Properties
  Accessible surface: 499.136  Positive charged surface: 224.942  Negative charged surface: 274.194  Volume: 272.125
  Hydrophobic surface: 477.946  Hydrophilic surface: 21.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.