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NCID-ZINC01631902

 MMsINC code: MMs02276684
Type: Neutral
Formula: C11H4Br2O3
SMILES:   BrC1=C(Br)C(=O)C2=C(C=CC(=O)C=C2)C1=O
InChI:   InChI=1/C11H4Br2O3/c12-8-9(13)11(16)7-4-2-5(14)1-3-6(7)10(8)15/h1-4H

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Potential Energy
Epot(MMFF94)=76.8256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.958 g/mol  logS: -5.24289  SlogP: 2.3491  Reactive groups: 1
 
 Topological Properties
  Globularity: 3.04878e-07  Sterimol/B1: 2.16481  Sterimol/B2: 2.16794  Sterimol/B3: 3.11295
  Sterimol/B4: 5.66107  Sterimol/L: 12.3751 
 
 Surface and Volume Properties
  Accessible surface: 412.298  Positive charged surface: 116.511  Negative charged surface: 295.787  Volume: 217.375
  Hydrophobic surface: 302.173  Hydrophilic surface: 110.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.