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ENAMINE-ZINC05128884

 MMsINC code: MMs01591481
Type: Neutral
Formula: C16H10BrFO
SMILES:   Brc1cc(F)c(cc1)\C=C/1\Cc2c(cccc2)C\1=O
InChI:   InChI=1/C16H10BrFO/c17-13-6-5-11(15(18)9-13)8-12-7-10-3-1-2-4-14(10)16(12)19/h1-6,8-9H,7H2/b12-8+

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Potential Energy
Epot(MMFF94)=71.8298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.157 g/mol  logS: -5.54234  SlogP: 4.41057  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0339985  Sterimol/B1: 2.32832  Sterimol/B2: 2.84059  Sterimol/B3: 3.23605
  Sterimol/B4: 6.00235  Sterimol/L: 15.4816 
 
 Surface and Volume Properties
  Accessible surface: 485.53  Positive charged surface: 199.117  Negative charged surface: 286.413  Volume: 253.875
  Hydrophobic surface: 443.428  Hydrophilic surface: 42.102
 
 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.