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PUBCHEM-ZINC06175858

 MMsINC code: MMs03581963
Type: Neutral
Formula: C17H19BrO
SMILES:   Brc1ccc(cc1)\C=C\1/C(=O)C(=CCC/1C)C(C)C
InChI:   InChI=1/C17H19BrO/c1-11(2)15-9-4-12(3)16(17(15)19)10-13-5-7-14(18)8-6-13/h5-12H,4H2,1-3H3/b16-10-/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=68.9466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.242 g/mol  logS: -5.59015  SlogP: 5.0238  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.155211  Sterimol/B1: 2.32922  Sterimol/B2: 2.392  Sterimol/B3: 4.82329
  Sterimol/B4: 7.85101  Sterimol/L: 12.8977 
 
 Surface and Volume Properties
  Accessible surface: 514.87  Positive charged surface: 275.657  Negative charged surface: 239.213  Volume: 291.375
  Hydrophobic surface: 437.651  Hydrophilic surface: 77.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.