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PUBCHEM-ZINC06440243

 MMsINC code: MMs03730850
Type: Neutral
Formula: C17H17Br2NO
SMILES:   Brc1cc(Br)cc(\C=N/c2ccccc2C(CC)C)c1O
InChI:   InChI=1/C17H17Br2NO/c1-3-11(2)14-6-4-5-7-16(14)20-10-12-8-13(18)9-15(19)17(12)21/h4-11,21H,3H2,1-2H3/b20-10-/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=100.007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.137 g/mol  logS: -6.83458  SlogP: 6.1813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214704  Sterimol/B1: 2.36431  Sterimol/B2: 4.1017  Sterimol/B3: 4.81964
  Sterimol/B4: 7.26064  Sterimol/L: 14.3159 
 
 Surface and Volume Properties
  Accessible surface: 541.881  Positive charged surface: 265.26  Negative charged surface: 276.621  Volume: 322.875
  Hydrophobic surface: 441.347  Hydrophilic surface: 100.534
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.