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PUBCHEM-ZINC05840300

 MMsINC code: MMs03410410
Type: Neutral
Formula: C11H17BrO4
SMILES:   BrC(CCC1CCCCC1)(C(O)=O)C(O)=O
InChI:   InChI=1/C11H17BrO4/c12-11(9(13)14,10(15)16)7-6-8-4-2-1-3-5-8/h8H,1-7H2,(H,13,14)(H,15,16)

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Potential Energy
Epot(MMFF94)=25.867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.157 g/mol  logS: -4.19401  SlogP: 3.0697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139148  Sterimol/B1: 3.45377  Sterimol/B2: 3.56278  Sterimol/B3: 3.89858
  Sterimol/B4: 4.84944  Sterimol/L: 13.3044 
 
 Surface and Volume Properties
  Accessible surface: 453.044  Positive charged surface: 266.04  Negative charged surface: 187.004  Volume: 233.875
  Hydrophobic surface: 227.683  Hydrophilic surface: 225.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03410411
PUBCHEM-ZINC05840300