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SIAL-ZINC04788127

 MMsINC code: MMs03925266
Type: Neutral
Formula: C18H17BrO
SMILES:   Brc1c2cc(c(c1)CCc1ccc(CC2)cc1)C(=O)C
InChI:   InChI=1/C18H17BrO/c1-12(20)17-10-16-9-7-14-4-2-13(3-5-14)6-8-15(17)11-18(16)19/h2-5,10-11H,6-9H2,1H3

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Potential Energy
Epot(MMFF94)=272.933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.237 g/mol  logS: -5.81119  SlogP: 4.53538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.279816  Sterimol/B1: 2.0273  Sterimol/B2: 3.74626  Sterimol/B3: 4.08808
  Sterimol/B4: 7.49838  Sterimol/L: 10.4409 
 
 Surface and Volume Properties
  Accessible surface: 435.902  Positive charged surface: 217.921  Negative charged surface: 217.981  Volume: 273.25
  Hydrophobic surface: 408.761  Hydrophilic surface: 27.141
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.