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ACROSORGANICS-ZINC02166835

 MMsINC code: MMs00013018
Type: Neutral
Formula: C6H16N+
SMILES:   [NH3+]C(C(C)(C)C)C
InChI:   InChI=1/C6H15N/c1-5(7)6(2,3)4/h5H,7H2,1-4H3/p+1/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=16.6521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.201 g/mol  logS: -0.51724  SlogP: 0.6629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.462646  Sterimol/B1: 2.54653  Sterimol/B2: 3.07329  Sterimol/B3: 3.55564
  Sterimol/B4: 4.76129  Sterimol/L: 8.20222 
 
 Surface and Volume Properties
  Accessible surface: 300.27  Positive charged surface: 237.328  Negative charged surface: 62.942  Volume: 134.125
  Hydrophobic surface: 184.743  Hydrophilic surface: 115.527
 
 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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Ions/Tautomers related molecules


MMs00013019
ACROSORGANICS-ZINC02166835