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PUBCHEM-ZINC02147011

 MMsINC code: MMs02876742
Type: Neutral
Formula: C9H5Br5O
SMILES:   Brc1c(OCC=C)c(Br)c(Br)c(Br)c1Br
InChI:   InChI=1/C9H5Br5O/c1-2-3-15-9-7(13)5(11)4(10)6(12)8(9)14/h2H,1,3H2

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Potential Energy
Epot(MMFF94)=60.0158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 528.658 g/mol  logS: -7.38344  SlogP: 6.0639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375079  Sterimol/B1: 2.45746  Sterimol/B2: 3.15313  Sterimol/B3: 4.82892
  Sterimol/B4: 5.4708  Sterimol/L: 13.7817 
 
 Surface and Volume Properties
  Accessible surface: 484.923  Positive charged surface: 102.255  Negative charged surface: 382.668  Volume: 277.75
  Hydrophobic surface: 426.577  Hydrophilic surface: 58.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.