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PUBCHEM-ZINC05598952

 MMsINC code: MMs03318927
Type: Neutral
Formula: C4H8BrNO
SMILES:   BrC(CC)C(=O)N
InChI:   InChI=1/C4H8BrNO/c1-2-3(5)4(6)7/h3H,2H2,1H3,(H2,6,7)/t3-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.9459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.018 g/mol  logS: -1.49161  SlogP: 1.0651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163111  Sterimol/B1: 2.39779  Sterimol/B2: 2.96068  Sterimol/B3: 3.41706
  Sterimol/B4: 4.50388  Sterimol/L: 9.27673 
 
 Surface and Volume Properties
  Accessible surface: 295.777  Positive charged surface: 150.991  Negative charged surface: 144.786  Volume: 121.75
  Hydrophobic surface: 95.162  Hydrophilic surface: 200.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.