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NCID-ZINC01562715

 MMsINC code: MMs02224626
Type: Neutral
Formula: C6H12BrNO
SMILES:   BrCCCCCC(=O)N
InChI:   InChI=1/C6H12BrNO/c7-5-3-1-2-4-6(8)9/h1-5H2,(H2,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.423139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.072 g/mol  logS: -1.44986  SlogP: 1.427  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.050629  Sterimol/B1: 2.14071  Sterimol/B2: 2.37501  Sterimol/B3: 2.37604
  Sterimol/B4: 3.7862  Sterimol/L: 13.3186 
 
 Surface and Volume Properties
  Accessible surface: 361.347  Positive charged surface: 215.37  Negative charged surface: 145.978  Volume: 155.25
  Hydrophobic surface: 161.191  Hydrophilic surface: 200.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.