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NCID-ZINC01555438

 MMsINC code: MMs02219135
Type: Neutral
Formula: C10H9Br3O
SMILES:   BrC(C(Br)C(=O)CBr)c1ccccc1
InChI:   InChI=1/C10H9Br3O/c11-6-8(14)10(13)9(12)7-4-2-1-3-5-7/h1-5,9-10H,6H2/t9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=65.929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.893 g/mol  logS: -4.97038  SlogP: 4.3655  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0675208  Sterimol/B1: 3.58623  Sterimol/B2: 3.62716  Sterimol/B3: 3.89078
  Sterimol/B4: 4.02497  Sterimol/L: 13.8345 
 
 Surface and Volume Properties
  Accessible surface: 441.585  Positive charged surface: 131.923  Negative charged surface: 309.662  Volume: 239.625
  Hydrophobic surface: 201.153  Hydrophilic surface: 240.432
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.