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IBS-ZINC00100538

 MMsINC code: MMs01729937
Type: Neutral
Formula: C16H14BrNO3
SMILES:   Brc1cc(\C=N\c2ccc(cc2)C(OCC)=O)c(O)cc1
InChI:   InChI=1/C16H14BrNO3/c1-2-21-16(20)11-3-6-14(7-4-11)18-10-12-9-13(17)5-8-15(12)19/h3-10,19H,2H2,1H3/b18-10+

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Potential Energy
Epot(MMFF94)=68.5557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.196 g/mol  logS: -4.747  SlogP: 4.082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170293  Sterimol/B1: 2.52989  Sterimol/B2: 3.51696  Sterimol/B3: 3.77196
  Sterimol/B4: 5.72779  Sterimol/L: 18.4327 
 
 Surface and Volume Properties
  Accessible surface: 571.837  Positive charged surface: 301.905  Negative charged surface: 269.932  Volume: 292
  Hydrophobic surface: 461.164  Hydrophilic surface: 110.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.