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NCID-ZINC01754600

 MMsINC code: MMs02363991
Type: Neutral
Formula: C19H17BrO
SMILES:   Brc1cc(ccc1)\C=C\1/CC(c2c(cccc2)C/1=O)(C)C
InChI:   InChI=1/C19H17BrO/c1-19(2)12-14(10-13-6-5-7-15(20)11-13)18(21)16-8-3-4-9-17(16)19/h3-11H,12H2,1-2H3/b14-10-

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Potential Energy
Epot(MMFF94)=98.8117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.248 g/mol  logS: -6.47317  SlogP: 5.3967  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0868545  Sterimol/B1: 2.15332  Sterimol/B2: 2.91851  Sterimol/B3: 4.89305
  Sterimol/B4: 7.10117  Sterimol/L: 14.91 
 
 Surface and Volume Properties
  Accessible surface: 523.319  Positive charged surface: 254.209  Negative charged surface: 269.109  Volume: 301.375
  Hydrophobic surface: 468.173  Hydrophilic surface: 55.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.