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ASINEX-ZINC00284157

 MMsINC code: MMs00108256
Type: Neutral
Formula: C9H12BrNO2
SMILES:   Brc1oc(cc1)C(=O)NCC(C)C
InChI:   InChI=1/C9H12BrNO2/c1-6(2)5-11-9(12)7-3-4-8(10)13-7/h3-4,6H,5H2,1-2H3,(H,11,12)

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Potential Energy
Epot(MMFF94)=9.9073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.104 g/mol  logS: -3.41498  SlogP: 2.4279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454989  Sterimol/B1: 2.42423  Sterimol/B2: 3.4836  Sterimol/B3: 3.56728
  Sterimol/B4: 5.31035  Sterimol/L: 13.1896 
 
 Surface and Volume Properties
  Accessible surface: 432.505  Positive charged surface: 220.88  Negative charged surface: 211.625  Volume: 200.375
  Hydrophobic surface: 339.563  Hydrophilic surface: 92.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.