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ASINEX-ZINC00201763

 MMsINC code: MMs00091336
Type: Neutral
Formula: C13H12BrNO3
SMILES:   Brc1cc2oc3CCCCc3c2c(\C=N\O)c1O
InChI:   InChI=1/C13H12BrNO3/c14-9-5-11-12(8(6-15-17)13(9)16)7-3-1-2-4-10(7)18-11/h5-6,16-17H,1-4H2/b15-6+

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Potential Energy
Epot(MMFF94)=64.2432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.147 g/mol  logS: -4.46879  SlogP: 3.58774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035685  Sterimol/B1: 2.58574  Sterimol/B2: 2.84382  Sterimol/B3: 3.07018
  Sterimol/B4: 8.02641  Sterimol/L: 12.7357 
 
 Surface and Volume Properties
  Accessible surface: 467.739  Positive charged surface: 272.985  Negative charged surface: 188.657  Volume: 242.625
  Hydrophobic surface: 338.044  Hydrophilic surface: 129.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.