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ENAMINE-ZINC04750665

 MMsINC code: MMs01551634
Type: Neutral
Formula: C15H10BrFO
SMILES:   Brc1ccc(cc1)C(=O)\C=C\c1ccccc1F
InChI:   InChI=1/C15H10BrFO/c16-13-8-5-12(6-9-13)15(18)10-7-11-3-1-2-4-14(11)17/h1-10H/b10-7+

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Potential Energy
Epot(MMFF94)=67.6431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.146 g/mol  logS: -5.34888  SlogP: 4.4843  Reactive groups: 1
 
 Topological Properties
  Globularity: 3.51972e-07  Sterimol/B1: 2.16592  Sterimol/B2: 2.16608  Sterimol/B3: 2.5643
  Sterimol/B4: 5.86724  Sterimol/L: 16.0414 
 
 Surface and Volume Properties
  Accessible surface: 488.384  Positive charged surface: 178.314  Negative charged surface: 310.069  Volume: 250
  Hydrophobic surface: 454.453  Hydrophilic surface: 33.931
 
 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.