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NCID-ZINC05742751

 MMsINC code: MMs02493644
Type: Neutral
Formula: C16H12Br2O
SMILES:   Brc1ccc(cc1)C(=O)\C=C(\C)/c1ccc(Br)cc1
InChI:   InChI=1/C16H12Br2O/c1-11(12-2-6-14(17)7-3-12)10-16(19)13-4-8-15(18)9-5-13/h2-10H,1H3/b11-10+

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Potential Energy
Epot(MMFF94)=76.825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.079 g/mol  logS: -6.47469  SlogP: 5.4978  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0575732  Sterimol/B1: 1.969  Sterimol/B2: 3.36222  Sterimol/B3: 3.48019
  Sterimol/B4: 6.76247  Sterimol/L: 17.4132 
 
 Surface and Volume Properties
  Accessible surface: 541.092  Positive charged surface: 197.783  Negative charged surface: 343.309  Volume: 288.375
  Hydrophobic surface: 517.778  Hydrophilic surface: 23.314
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.