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NCID-ZINC01698022

 MMsINC code: MMs02328411
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.9397 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: 0.250916  Sterimol/B1: 2.40779  Sterimol/B2: 2.70611  Sterimol/B3: 3.16299
  Sterimol/B4: 6.13431  Sterimol/L: 8.79923 
 
 Surface and Volume Properties
  Accessible surface: 302.297  Positive charged surface: 202.339  Negative charged surface: 99.958  Volume: 132.875
  Hydrophobic surface: 185.997  Hydrophilic surface: 116.3
 
 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:


MMs02328410
NCID-ZINC01698022