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SIAL-ZINC04521286

 MMsINC code: MMs03916545
Type: Ionized
Formula: C8H14BrO2-
SMILES:   BrC(CCCCCC)C(=O)[O-]
InChI:   InChI=1/C8H15BrO2/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6H2,1H3,(H,10,11)/p-1/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.6409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.102 g/mol  logS: -3.53022  SlogP: 1.8901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570371  Sterimol/B1: 2.64047  Sterimol/B2: 3.45608  Sterimol/B3: 3.55966
  Sterimol/B4: 3.84006  Sterimol/L: 13.9434 
 
 Surface and Volume Properties
  Accessible surface: 410.223  Positive charged surface: 225.426  Negative charged surface: 184.798  Volume: 185.125
  Hydrophobic surface: 224.347  Hydrophilic surface: 185.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs03916544
SIAL-ZINC04521286