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MAYBRIDGE-ZINC01042408

 MMsINC code: MMs02154605
Type: Neutral
Formula: C12H12BrNO2
SMILES:   Brc1cc2c(N=C(OC2=O)C(C)(C)C)cc1
InChI:   InChI=1/C12H12BrNO2/c1-12(2,3)11-14-9-5-4-7(13)6-8(9)10(15)16-11/h4-6H,1-3H3

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Potential Energy
Epot(MMFF94)=40.7839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.137 g/mol  logS: -4.45032  SlogP: 3.6956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0877831  Sterimol/B1: 2.5138  Sterimol/B2: 3.15131  Sterimol/B3: 3.96984
  Sterimol/B4: 6.30706  Sterimol/L: 13.6134 
 
 Surface and Volume Properties
  Accessible surface: 455.087  Positive charged surface: 221.511  Negative charged surface: 233.576  Volume: 227.75
  Hydrophobic surface: 343.884  Hydrophilic surface: 111.203
 
 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.