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NCID-ZINC01712375

 MMsINC code: MMs02339098
Type: Neutral
Formula: C6H12IN
SMILES:   IC1CCCCC1N
InChI:   InChI=1/C6H12IN/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,8H2/t5-,6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.8633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.073 g/mol  logS: -2.04609  SlogP: 2.1112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251289  Sterimol/B1: 2.39246  Sterimol/B2: 2.66508  Sterimol/B3: 3.18526
  Sterimol/B4: 6.63965  Sterimol/L: 8.807 
 
 Surface and Volume Properties
  Accessible surface: 321.357  Positive charged surface: 196.334  Negative charged surface: 125.024  Volume: 150.125
  Hydrophobic surface: 269.595  Hydrophilic surface: 51.762
 
 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


MMs02339099
NCID-ZINC01712375