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ACROSORGANICS-ZINC01586308

MMsINC code: MMs00009528

Type: Tautomer
Formula: C5H14N+
SMILES:   [NH3+]CCCCC
InChI:   InChI=1/C5H13N/c1-2-3-4-5-6/h2-6H2,1H3/p+1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=-2.20591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 88.174 g/mol  logS: -0.81693  SlogP: 0.4185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795202  Sterimol/B1: 2.37932  Sterimol/B2: 2.38018  Sterimol/B3: 2.52811
  Sterimol/B4: 2.88511  Sterimol/L: 10.7292 
 
 Surface and Volume Properties
  Accessible surface: 303.881  Positive charged surface: 269.154  Negative charged surface: 34.7271  Volume: 114.875
  Hydrophobic surface: 201.273  Hydrophilic surface: 102.608
 
 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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Parent related molecule:


MMs00009527
ACROSORGANICS-ZINC01586308