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CHEMBRIDGE-ZINC02131587

 MMsINC code: MMs00702868
Type: Neutral
Formula: C17H16BrNO3
SMILES:   Brc1cc(\C=N\c2ccc(cc2)C(OCCC)=O)c(O)cc1
InChI:   InChI=1/C17H16BrNO3/c1-2-9-22-17(21)12-3-6-15(7-4-12)19-11-13-10-14(18)5-8-16(13)20/h3-8,10-11,20H,2,9H2,1H3/b19-11+

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Potential Energy
Epot(MMFF94)=68.5865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.223 g/mol  logS: -4.94877  SlogP: 4.4721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149522  Sterimol/B1: 2.69432  Sterimol/B2: 3.30868  Sterimol/B3: 4.41753
  Sterimol/B4: 5.40051  Sterimol/L: 19.3919 
 
 Surface and Volume Properties
  Accessible surface: 600.829  Positive charged surface: 329.464  Negative charged surface: 271.364  Volume: 309.375
  Hydrophobic surface: 489.443  Hydrophilic surface: 111.386
 
 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.