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PUBCHEM-ZINC05378241

 MMsINC code: MMs03251233
Type: Neutral
Formula: C8H14BrNO
SMILES:   BrC1CCCCC1NC(=O)C
InChI:   InChI=1/C8H14BrNO/c1-6(11)10-8-5-3-2-4-7(8)9/h7-8H,2-5H2,1H3,(H,10,11)/t7-,8+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.11 g/mol  logS: -1.81992  SlogP: 2.2485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130686  Sterimol/B1: 3.201  Sterimol/B2: 3.72801  Sterimol/B3: 3.77591
  Sterimol/B4: 4.38411  Sterimol/L: 11.3586 
 
 Surface and Volume Properties
  Accessible surface: 371.669  Positive charged surface: 221.92  Negative charged surface: 149.749  Volume: 179.125
  Hydrophobic surface: 261.811  Hydrophilic surface: 109.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.