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NCID-ZINC01698024

 MMsINC code: MMs02328413
Type: Tautomer
Formula: C6H12ClN
SMILES:   ClC1CCCCC1N
InChI:   InChI=1/C6H12ClN/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,8H2/t5-,6+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.9987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.622 g/mol  logS: -1.0031  SlogP: 1.915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.29147  Sterimol/B1: 2.38663  Sterimol/B2: 2.89095  Sterimol/B3: 3.98603
  Sterimol/B4: 5.05867  Sterimol/L: 8.77017 
 
 Surface and Volume Properties
  Accessible surface: 294.384  Positive charged surface: 201.431  Negative charged surface: 92.9533  Volume: 133.5
  Hydrophobic surface: 192.299  Hydrophilic surface: 102.085
 
 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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Parent related molecule:


MMs02328412
NCID-ZINC01698024