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ACROSORGANICS-ZINC01679558

 MMsINC code: MMs00010689
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.01746 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: 0.234009  Sterimol/B1: 2.27548  Sterimol/B2: 2.4643  Sterimol/B3: 3.94192
  Sterimol/B4: 4.17893  Sterimol/L: 9.72278 
 
 Surface and Volume Properties
  Accessible surface: 311.751  Positive charged surface: 253.916  Negative charged surface: 57.835  Volume: 133.125
  Hydrophobic surface: 199.642  Hydrophilic surface: 112.109
 
 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:


MMs00010688
ACROSORGANICS-ZINC01679558