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PUBCHEM-ZINC05489131

 MMsINC code: MMs03284325
Type: Neutral
Formula: C16H14BrNO3
SMILES:   Brc1cc(\C=N\C(CC(O)=O)c2ccccc2)c(O)cc1
InChI:   InChI=1/C16H14BrNO3/c17-13-6-7-15(19)12(8-13)10-18-14(9-16(20)21)11-4-2-1-3-5-11/h1-8,10,14,19H,9H2,(H,20,21)/b18-10+/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=58.4836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.196 g/mol  logS: -3.85986  SlogP: 3.8851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168725  Sterimol/B1: 2.26419  Sterimol/B2: 3.69054  Sterimol/B3: 4.35464
  Sterimol/B4: 8.46621  Sterimol/L: 14.7292 
 
 Surface and Volume Properties
  Accessible surface: 552.243  Positive charged surface: 273.656  Negative charged surface: 278.587  Volume: 288.375
  Hydrophobic surface: 432.01  Hydrophilic surface: 120.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03284326
PUBCHEM-ZINC05489131