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NCID-ZINC05004966

 MMsINC code: MMs02427203
Type: Neutral
Formula: C17H12Br2O
SMILES:   Br\C(=C/c1ccccc1)\C(=O)/C(/Br)=C/c1ccccc1
InChI:   InChI=1/C17H12Br2O/c18-15(11-13-7-3-1-4-8-13)17(20)16(19)12-14-9-5-2-6-10-14/h1-12H/b15-11-,16-12+

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Potential Energy
Epot(MMFF94)=111.049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.09 g/mol  logS: -6.78749  SlogP: 5.6453  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0449613  Sterimol/B1: 2.31148  Sterimol/B2: 3.34327  Sterimol/B3: 4.97656
  Sterimol/B4: 6.7011  Sterimol/L: 15.3165 
 
 Surface and Volume Properties
  Accessible surface: 526.612  Positive charged surface: 205.414  Negative charged surface: 321.198  Volume: 299
  Hydrophobic surface: 504.635  Hydrophilic surface: 21.977
 
 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.