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ENAMINE-ZINC03175811

 MMsINC code: MMs01295742
Type: Neutral
Formula: C16H13BrN2O2
SMILES:   Br\C(=C/c1ccccc1)\C=N\Nc1ccc(cc1)C(O)=O
InChI:   InChI=1/C16H13BrN2O2/c17-14(10-12-4-2-1-3-5-12)11-18-19-15-8-6-13(7-9-15)16(20)21/h1-11,19H,(H,20,21)/b14-10-,18-11+

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Potential Energy
Epot(MMFF94)=97.3397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.196 g/mol  logS: -4.64121  SlogP: 4.3274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101518  Sterimol/B1: 2.72227  Sterimol/B2: 2.72482  Sterimol/B3: 2.92517
  Sterimol/B4: 5.38256  Sterimol/L: 18.4348 
 
 Surface and Volume Properties
  Accessible surface: 552.75  Positive charged surface: 280.186  Negative charged surface: 272.563  Volume: 286.5
  Hydrophobic surface: 410.915  Hydrophilic surface: 141.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01295743
ENAMINE-ZINC03175811