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NCID-ZINC01669530

 MMsINC code: MMs02305598
Type: Neutral
Formula: C15H11Br3O
SMILES:   Brc1ccc(cc1)C(=O)C(Br)C(Br)c1ccccc1
InChI:   InChI=1/C15H11Br3O/c16-12-8-6-11(7-9-12)15(19)14(18)13(17)10-4-2-1-3-5-10/h1-9,13-14H/t13-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=87.127 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: 0.0385713  Sterimol/B1: 3.30535  Sterimol/B2: 3.68229  Sterimol/B3: 4.30723
  Sterimol/B4: 5.76771  Sterimol/L: 15.1061 
 
 Surface and Volume Properties
  Accessible surface: 529.647  Positive charged surface: 165.421  Negative charged surface: 364.226  Volume: 302.5
  Hydrophobic surface: 383.476  Hydrophilic surface: 146.171
 
 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.