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ASINEX-ZINC00825321

 MMsINC code: MMs00182672
Type: Neutral
Formula: C17H14BrNO3
SMILES:   Brc1ccc(N\C(=C\C(=O)c2ccccc2)\C(OC)=O)cc1
InChI:   InChI=1/C17H14BrNO3/c1-22-17(21)15(19-14-9-7-13(18)8-10-14)11-16(20)12-5-3-2-4-6-12/h2-11,19H,1H3/b15-11-

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Potential Energy
Epot(MMFF94)=100.512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.207 g/mol  logS: -5.35052  SlogP: 3.8008  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.082052  Sterimol/B1: 2.34232  Sterimol/B2: 2.92012  Sterimol/B3: 4.6584
  Sterimol/B4: 8.32466  Sterimol/L: 15.9505 
 
 Surface and Volume Properties
  Accessible surface: 568.721  Positive charged surface: 286.266  Negative charged surface: 282.454  Volume: 300.75
  Hydrophobic surface: 498.59  Hydrophilic surface: 70.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.