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PUBCHEM-ZINC05821988

 MMsINC code: MMs03401019
Type: Neutral
Formula: C8H13BrO2
SMILES:   BrC(\C=C\C(O)=O)CCCC
InChI:   InChI=1/C8H13BrO2/c1-2-3-4-7(9)5-6-8(10)11/h5-7H,2-4H2,1H3,(H,10,11)/b6-5+/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=4.41336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.094 g/mol  logS: -2.74515  SlogP: 3.0008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695398  Sterimol/B1: 2.54939  Sterimol/B2: 2.94903  Sterimol/B3: 3.78354
  Sterimol/B4: 4.71785  Sterimol/L: 13.9254 
 
 Surface and Volume Properties
  Accessible surface: 408.662  Positive charged surface: 226.542  Negative charged surface: 182.12  Volume: 183.75
  Hydrophobic surface: 198.369  Hydrophilic surface: 210.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03401020
PUBCHEM-ZINC05821988