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PUBCHEM-ZINC06096645

 MMsINC code: MMs03542754
Type: Neutral
Formula: C13H10Br2O2
SMILES:   Brc1c(O)c(cc(Br)c1O)Cc1ccccc1
InChI:   InChI=1/C13H10Br2O2/c14-10-7-9(12(16)11(15)13(10)17)6-8-4-2-1-3-5-8/h1-5,7,16-17H,6H2

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Potential Energy
Epot(MMFF94)=63.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.029 g/mol  logS: -4.64469  SlogP: 4.21357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175627  Sterimol/B1: 2.38391  Sterimol/B2: 4.90648  Sterimol/B3: 4.93457
  Sterimol/B4: 5.01434  Sterimol/L: 12.2182 
 
 Surface and Volume Properties
  Accessible surface: 479.591  Positive charged surface: 193.722  Negative charged surface: 285.869  Volume: 254.375
  Hydrophobic surface: 418.779  Hydrophilic surface: 60.812
 
 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: 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.