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PUBCHEM-ZINC05598966

 MMsINC code: MMs03318941
Type: Neutral
Formula: C11H13Br2NO
SMILES:   Brc1cc(Br)cc(\C=N/C(CC)C)c1O
InChI:   InChI=1/C11H13Br2NO/c1-3-7(2)14-6-8-4-9(12)5-10(13)11(8)15/h4-7,15H,3H2,1-2H3/b14-6-/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=86.4099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.039 g/mol  logS: -4.16078  SlogP: 4.1346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202227  Sterimol/B1: 2.12211  Sterimol/B2: 2.42582  Sterimol/B3: 5.03133
  Sterimol/B4: 7.33479  Sterimol/L: 11.9961 
 
 Surface and Volume Properties
  Accessible surface: 458.155  Positive charged surface: 205.193  Negative charged surface: 252.963  Volume: 244.625
  Hydrophobic surface: 365.983  Hydrophilic surface: 92.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.