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PUBCHEM-ZINC03181434

 MMsINC code: MMs03005721
Type: Neutral
Formula: C12H6Br4O2
SMILES:   Brc1cc(cc(Br)c1O)-c1cc(Br)c(O)c(Br)c1
InChI:   InChI=1/C12H6Br4O2/c13-7-1-5(2-8(14)11(7)17)6-3-9(15)12(18)10(16)4-6/h1-4,17-18H

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Potential Energy
Epot(MMFF94)=73.1003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 501.794 g/mol  logS: -7.44892  SlogP: 5.8148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00514181  Sterimol/B1: 2.26327  Sterimol/B2: 2.37965  Sterimol/B3: 3.79867
  Sterimol/B4: 6.21295  Sterimol/L: 13.2937 
 
 Surface and Volume Properties
  Accessible surface: 533.456  Positive charged surface: 101.039  Negative charged surface: 421.345  Volume: 290.125
  Hydrophobic surface: 462.961  Hydrophilic surface: 70.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.