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PUBCHEM-ZINC06050185

 MMsINC code: MMs03514798
Type: Neutral
Formula: C16H25BrO
SMILES:   BrCC1(C=C(C(C)(C)C)C(=O)C(=C1)C(C)(C)C)C
InChI:   InChI=1/C16H25BrO/c1-14(2,3)11-8-16(7,10-17)9-12(13(11)18)15(4,5)6/h8-9H,10H2,1-7H3

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Potential Energy
Epot(MMFF94)=82.8051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.279 g/mol  logS: -5.25937  SlogP: 4.9153  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.214662  Sterimol/B1: 2.47405  Sterimol/B2: 2.94607  Sterimol/B3: 4.76677
  Sterimol/B4: 7.18612  Sterimol/L: 12.2448 
 
 Surface and Volume Properties
  Accessible surface: 499.679  Positive charged surface: 303.348  Negative charged surface: 196.332  Volume: 295.375
  Hydrophobic surface: 301.854  Hydrophilic surface: 197.825
 
 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.