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PUBCHEM-ZINC06815590

 MMsINC code: MMs03866135
Type: Neutral
Formula: C11H12BrNO3
SMILES:   BrCCOC(=O)Cc1ccc(N)cc1C=O
InChI:   InChI=1/C11H12BrNO3/c12-3-4-16-11(15)6-8-1-2-10(13)5-9(8)7-14/h1-2,5,7H,3-4,6,13H2

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Potential Energy
Epot(MMFF94)=50.8367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.125 g/mol  logS: -2.6486  SlogP: 1.56187  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0705365  Sterimol/B1: 2.42262  Sterimol/B2: 3.08444  Sterimol/B3: 3.25888
  Sterimol/B4: 6.45939  Sterimol/L: 14.4392 
 
 Surface and Volume Properties
  Accessible surface: 463.93  Positive charged surface: 261.997  Negative charged surface: 201.933  Volume: 228.875
  Hydrophobic surface: 233.142  Hydrophilic surface: 230.788
 
 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.