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NCID-ZINC01627674

 MMsINC code: MMs02273715
Type: Neutral
Formula: C12H8Br5NO2
SMILES:   Brc1c([nH]c(Br)c1Br)-c1c(OC)c(Br)cc(Br)c1OC
InChI:   InChI=1/C12H8Br5NO2/c1-19-10-4(13)3-5(14)11(20-2)6(10)9-7(15)8(16)12(17)18-9/h3,18H,1-2H3

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Potential Energy
Epot(MMFF94)=74.7295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 597.721 g/mol  logS: -8.08725  SlogP: 6.5114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17675  Sterimol/B1: 2.29637  Sterimol/B2: 3.82907  Sterimol/B3: 4.86597
  Sterimol/B4: 8.72108  Sterimol/L: 12.6698 
 
 Surface and Volume Properties
  Accessible surface: 569.304  Positive charged surface: 158.972  Negative charged surface: 410.332  Volume: 338.75
  Hydrophobic surface: 543.161  Hydrophilic surface: 26.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.