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ACROSORGANICS-ZINC02041084

 MMsINC code: MMs00012730
Type: Tautomer
Formula: C6H14N+
SMILES:   [NH2+]1CCCCC1C
InChI:   InChI=1/C6H13N/c1-6-4-2-3-5-7-6/h6-7H,2-5H2,1H3/p+1/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.31585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 100.185 g/mol  logS: -0.41445  SlogP: 0.1222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207071  Sterimol/B1: 2.81569  Sterimol/B2: 3.01868  Sterimol/B3: 3.65946
  Sterimol/B4: 3.6944  Sterimol/L: 8.8778 
 
 Surface and Volume Properties
  Accessible surface: 293.747  Positive charged surface: 254.757  Negative charged surface: 38.9899  Volume: 122.5
  Hydrophobic surface: 234.087  Hydrophilic surface: 59.66
 
 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:


MMs00012729
ACROSORGANICS-ZINC02041084