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ENAMINE-ZINC03550100

 MMsINC code: MMs01503027
Type: Neutral
Formula: C17H12BrNO3
SMILES:   Brc1ccc(OC(=O)c2c(noc2C)-c2ccccc2)cc1
InChI:   InChI=1/C17H12BrNO3/c1-11-15(16(19-22-11)12-5-3-2-4-6-12)17(20)21-14-9-7-13(18)8-10-14/h2-10H,1H3

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Potential Energy
Epot(MMFF94)=86.6966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.191 g/mol  logS: -5.94425  SlogP: 4.63172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342705  Sterimol/B1: 2.43418  Sterimol/B2: 2.84638  Sterimol/B3: 3.11774
  Sterimol/B4: 9.16476  Sterimol/L: 15.2811 
 
 Surface and Volume Properties
  Accessible surface: 537.747  Positive charged surface: 210.888  Negative charged surface: 326.859  Volume: 293.625
  Hydrophobic surface: 479.149  Hydrophilic surface: 58.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.