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PUBCHEM-ZINC02939631

 MMsINC code: MMs02963272
Type: Neutral
Formula: C16H14BrNO2
SMILES:   Brc1ccc(cc1)C(=O)CC(Nc1ccccc1O)=C
InChI:   InChI=1/C16H14BrNO2/c1-11(18-14-4-2-3-5-15(14)19)10-16(20)12-6-8-13(17)9-7-12/h2-9,18-19H,1,10H2

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Potential Energy
Epot(MMFF94)=89.69 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.197 g/mol  logS: -4.45273  SlogP: 4.3533  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.138349  Sterimol/B1: 2.11923  Sterimol/B2: 2.14965  Sterimol/B3: 5.51676
  Sterimol/B4: 7.26251  Sterimol/L: 15.1581 
 
 Surface and Volume Properties
  Accessible surface: 537.102  Positive charged surface: 250.458  Negative charged surface: 286.644  Volume: 281.125
  Hydrophobic surface: 420.548  Hydrophilic surface: 116.554
 
 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.