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ENAMINE-ZINC03327264

 MMsINC code: MMs01374195
Type: Neutral
Formula: C16H12BrNO
SMILES:   Brc1ccc(cc1)C(=O)CCc1ccc(cc1)C#N
InChI:   InChI=1/C16H12BrNO/c17-15-8-6-14(7-9-15)16(19)10-5-12-1-3-13(11-18)4-2-12/h1-4,6-9H,5,10H2

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Potential Energy
Epot(MMFF94)=53.9177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.182 g/mol  logS: -4.8424  SlogP: 4.13625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621682  Sterimol/B1: 2.4293  Sterimol/B2: 3.69254  Sterimol/B3: 4.71629
  Sterimol/B4: 4.83065  Sterimol/L: 17.815 
 
 Surface and Volume Properties
  Accessible surface: 521.344  Positive charged surface: 226.657  Negative charged surface: 294.687  Volume: 270.875
  Hydrophobic surface: 412.069  Hydrophilic surface: 109.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.