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ACROSORGANICS-ZINC02041095

 MMsINC code: MMs00012736
Type: Tautomer
Formula: C6H16N+
SMILES:   [NH3+]C(CC(C)C)C
InChI:   InChI=1/C6H15N/c1-5(2)4-6(3)7/h5-6H,4,7H2,1-3H3/p+1/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.01599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.201 g/mol  logS: -1.14414  SlogP: 0.6629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234116  Sterimol/B1: 2.19416  Sterimol/B2: 2.653  Sterimol/B3: 3.75348
  Sterimol/B4: 4.25923  Sterimol/L: 9.72248 
 
 Surface and Volume Properties
  Accessible surface: 313.36  Positive charged surface: 255.77  Negative charged surface: 57.5902  Volume: 133.125
  Hydrophobic surface: 201.006  Hydrophilic surface: 112.354
 
 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:


MMs00012735
ACROSORGANICS-ZINC02041095