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NCID-ZINC01735411

 MMsINC code: MMs02357463
Type: Neutral
Formula: C15H14BrNO2
SMILES:   Brc1cc\2c(NC(=O)/C/2=C/2\CCCCCC\2=O)cc1
InChI:   InChI=1/C15H14BrNO2/c16-9-6-7-12-11(8-9)14(15(19)17-12)10-4-2-1-3-5-13(10)18/h6-8H,1-5H2,(H,17,19)/b14-10-

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Potential Energy
Epot(MMFF94)=72.9278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.186 g/mol  logS: -4.801  SlogP: 3.688  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0826693  Sterimol/B1: 2.93656  Sterimol/B2: 3.55594  Sterimol/B3: 4.89646
  Sterimol/B4: 5.90928  Sterimol/L: 12.7314 
 
 Surface and Volume Properties
  Accessible surface: 468.773  Positive charged surface: 233.476  Negative charged surface: 235.297  Volume: 259.5
  Hydrophobic surface: 369.481  Hydrophilic surface: 99.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.