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PUBCHEM-ZINC00248002

 MMsINC code: MMs02645368
Type: Neutral
Formula: C17H19BrO
SMILES:   Brc1ccccc1\C=C\1/CCC(C/1=O)C1CCCC1
InChI:   InChI=1/C17H19BrO/c18-16-8-4-3-7-13(16)11-14-9-10-15(17(14)19)12-5-1-2-6-12/h3-4,7-8,11-12,15H,1-2,5-6,9-10H2/b14-11+/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=70.6277 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: 0.0447776  Sterimol/B1: 2.6124  Sterimol/B2: 2.64765  Sterimol/B3: 3.69573
  Sterimol/B4: 6.5015  Sterimol/L: 15.4361 
 
 Surface and Volume Properties
  Accessible surface: 510.509  Positive charged surface: 292.722  Negative charged surface: 217.788  Volume: 283.75
  Hydrophobic surface: 482.364  Hydrophilic surface: 28.145
 
 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.