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PUBCHEM-ZINC00248022

 MMsINC code: MMs02645370
Type: Neutral
Formula: C17H19BrO
SMILES:   Brc1cc(ccc1)\C=C\1/CCC(C/1=O)C1CCCC1
InChI:   InChI=1/C17H19BrO/c18-15-7-3-4-12(11-15)10-14-8-9-16(17(14)19)13-5-1-2-6-13/h3-4,7,10-11,13,16H,1-2,5-6,8-9H2/b14-10+/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=70.8115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.242 g/mol  logS: -5.57065  SlogP: 5.0018  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0401612  Sterimol/B1: 2.38805  Sterimol/B2: 3.06645  Sterimol/B3: 3.64538
  Sterimol/B4: 6.02014  Sterimol/L: 15.4611 
 
 Surface and Volume Properties
  Accessible surface: 518.907  Positive charged surface: 290.169  Negative charged surface: 228.737  Volume: 285
  Hydrophobic surface: 490.7  Hydrophilic surface: 28.207
 
 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.