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ENAMINE-ZINC00674082

 MMsINC code: MMs01234939
Type: Neutral
Formula: C12H15Br2NO2
SMILES:   Brc1cc(Br)ccc1OCC(=O)NC(C)(C)C
InChI:   InChI=1/C12H15Br2NO2/c1-12(2,3)15-11(16)7-17-10-5-4-8(13)6-9(10)14/h4-6H,7H2,1-3H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=61.3511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.065 g/mol  logS: -4.77024  SlogP: 3.5051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490867  Sterimol/B1: 2.37578  Sterimol/B2: 4.54606  Sterimol/B3: 4.64108
  Sterimol/B4: 4.87344  Sterimol/L: 16.2665 
 
 Surface and Volume Properties
  Accessible surface: 522.785  Positive charged surface: 236.036  Negative charged surface: 286.749  Volume: 271.75
  Hydrophobic surface: 436.365  Hydrophilic surface: 86.42
 
 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.