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NCID-ZINC01621461

 MMsINC code: MMs02269392
Type: Neutral
Formula: C12H10Br2O2
SMILES:   Brc1c2c(cccc2)c(Br)c(CO)c1CO
InChI:   InChI=1/C12H10Br2O2/c13-11-7-3-1-2-4-8(7)12(14)10(6-16)9(11)5-15/h1-4,15-16H,5-6H2

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Potential Energy
Epot(MMFF94)=72.3551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.018 g/mol  logS: -4.98558  SlogP: 3.8822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397372  Sterimol/B1: 2.46752  Sterimol/B2: 2.67737  Sterimol/B3: 4.75802
  Sterimol/B4: 6.15168  Sterimol/L: 11.1605 
 
 Surface and Volume Properties
  Accessible surface: 442.299  Positive charged surface: 190.949  Negative charged surface: 240.279  Volume: 240.125
  Hydrophobic surface: 332.409  Hydrophilic surface: 109.89
 
 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.