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PUBCHEM-ZINC02046218

 MMsINC code: MMs02864895
Type: Neutral
Formula: C11H21BrO2
SMILES:   BrC(CCCCCC)C(OC(C)C)=O
InChI:   InChI=1/C11H21BrO2/c1-4-5-6-7-8-10(12)11(13)14-9(2)3/h9-10H,4-8H2,1-3H3/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=17.9185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.191 g/mol  logS: -4.33652  SlogP: 4.0918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385291  Sterimol/B1: 2.73454  Sterimol/B2: 3.34167  Sterimol/B3: 3.63915
  Sterimol/B4: 5.07384  Sterimol/L: 16.5934 
 
 Surface and Volume Properties
  Accessible surface: 503.939  Positive charged surface: 323.14  Negative charged surface: 180.798  Volume: 243.625
  Hydrophobic surface: 337.709  Hydrophilic surface: 166.23
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.