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NCID-ZINC01555437

 MMsINC code: MMs02219134
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-/m1/s1

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Potential Energy
Epot(MMFF94)=65.0255 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: 0.0725047  Sterimol/B1: 2.89147  Sterimol/B2: 3.5972  Sterimol/B3: 4.60875
  Sterimol/B4: 4.78095  Sterimol/L: 13.765 
 
 Surface and Volume Properties
  Accessible surface: 449.894  Positive charged surface: 141.85  Negative charged surface: 308.044  Volume: 239.75
  Hydrophobic surface: 213.519  Hydrophilic surface: 236.375
 
 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.