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NCID-ZINC01587865

MMsINC code: MMs02243558

Type: Tautomer
Formula: C4H11ClN+
SMILES:   ClCC[NH2+]CC
InChI:   InChI=1/C4H10ClN/c1-2-6-4-3-5/h6H,2-4H2,1H3/p+1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=10.0275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 108.592 g/mol  logS: -0.42558  SlogP: -0.1915  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.105725  Sterimol/B1: 2.25419  Sterimol/B2: 2.382  Sterimol/B3: 2.3823
  Sterimol/B4: 3.00336  Sterimol/L: 10.8825 
 
 Surface and Volume Properties
  Accessible surface: 302.082  Positive charged surface: 207.387  Negative charged surface: 94.6954  Volume: 116.375
  Hydrophobic surface: 170.92  Hydrophilic surface: 131.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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MMs02243557
NCID-ZINC01587865