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PUBCHEM-ZINC05766304

 MMsINC code: MMs03379518
Type: Neutral
Formula: C17H25BrO2
SMILES:   BrCC(OC\C=C(/C=C/C=1C(CCCC=1C)(C)C)\C)=O
InChI:   InChI=1/C17H25BrO2/c1-13(9-11-20-16(19)12-18)7-8-15-14(2)6-5-10-17(15,3)4/h7-9H,5-6,10-12H2,1-4H3/b8-7+,13-9+

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Potential Energy
Epot(MMFF94)=71.6358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.289 g/mol  logS: -6.50745  SlogP: 4.9536  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.093911  Sterimol/B1: 2.37529  Sterimol/B2: 3.35686  Sterimol/B3: 4.32581
  Sterimol/B4: 6.95543  Sterimol/L: 18.3303 
 
 Surface and Volume Properties
  Accessible surface: 590.75  Positive charged surface: 355.607  Negative charged surface: 235.143  Volume: 317.125
  Hydrophobic surface: 405.355  Hydrophilic surface: 185.395
 
 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.