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CHEMBRIDGE-ZINC00141154

 MMsINC code: MMs00591031
Type: Neutral
Formula: C12H16BrNO2
SMILES:   Brc1ccccc1OCC(=O)NC(C)(C)C
InChI:   InChI=1/C12H16BrNO2/c1-12(2,3)14-11(15)8-16-10-7-5-4-6-9(10)13/h4-7H,8H2,1-3H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=62.8784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.169 g/mol  logS: -3.67985  SlogP: 2.7426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503414  Sterimol/B1: 2.3757  Sterimol/B2: 4.51052  Sterimol/B3: 4.68341
  Sterimol/B4: 4.87353  Sterimol/L: 14.8005 
 
 Surface and Volume Properties
  Accessible surface: 484.131  Positive charged surface: 263.551  Negative charged surface: 220.58  Volume: 244.875
  Hydrophobic surface: 397.712  Hydrophilic surface: 86.419
 
 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.