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ACROSORGANICS-ZINC01693922

 MMsINC code: MMs00011228
Type: Tautomer
Formula: C6H14N+
SMILES:   [NH2+]1CC(CCC1)C
InChI:   InChI=1/C6H13N/c1-6-3-2-4-7-5-6/h6-7H,2-5H2,1H3/p+1/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.01833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 100.185 g/mol  logS: -0.28901  SlogP: -0.0203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205978  Sterimol/B1: 2.83149  Sterimol/B2: 2.99814  Sterimol/B3: 3.64209
  Sterimol/B4: 3.64943  Sterimol/L: 8.85947 
 
 Surface and Volume Properties
  Accessible surface: 292.932  Positive charged surface: 261.074  Negative charged surface: 31.8579  Volume: 123.375
  Hydrophobic surface: 219.628  Hydrophilic surface: 73.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00011227
ACROSORGANICS-ZINC01693922