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NCID-ZINC01600098

 MMsINC code: MMs02253297
Type: Neutral
Formula: C6H15BrNO+
SMILES:   BrCC[N+](CCO)(C)C
InChI:   InChI=1/C6H15BrNO/c1-8(2,4-3-7)5-6-9/h9H,3-6H2,1-2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.096 g/mol  logS: -0.24904  SlogP: 0.45  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.269954  Sterimol/B1: 1.98202  Sterimol/B2: 3.11364  Sterimol/B3: 3.55949
  Sterimol/B4: 4.69145  Sterimol/L: 11.1809 
 
 Surface and Volume Properties
  Accessible surface: 349.883  Positive charged surface: 245.005  Negative charged surface: 104.879  Volume: 164.75
  Hydrophobic surface: 175.984  Hydrophilic surface: 173.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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.