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NCID-ZINC01754490

 MMsINC code: MMs02363906
Type: Neutral
Formula: C15H11Br3O
SMILES:   Brc1ccccc1C(=O)C(Br)C(Br)c1ccccc1
InChI:   InChI=1/C15H11Br3O/c16-12-9-5-4-8-11(12)15(19)14(18)13(17)10-6-2-1-3-7-10/h1-9,13-14H/t13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=107.509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.964 g/mol  logS: -6.73514  SlogP: 6.0469  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0452966  Sterimol/B1: 3.5212  Sterimol/B2: 3.90248  Sterimol/B3: 4.01168
  Sterimol/B4: 5.77572  Sterimol/L: 14.4396 
 
 Surface and Volume Properties
  Accessible surface: 513.114  Positive charged surface: 174.549  Negative charged surface: 338.565  Volume: 297.375
  Hydrophobic surface: 379.878  Hydrophilic surface: 133.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.