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ACROSORGANICS-ZINC04789979

 MMsINC code: MMs00018591
Type: Tautomer
Formula: C4H12N+
SMILES:   [NH3+]C(C)(C)C
InChI:   InChI=1/C4H11N/c1-4(2,3)5/h5H2,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.09142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 74.147 g/mol  logS: -0.23914  SlogP: 0.0268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.934091  Sterimol/B1: 2.39645  Sterimol/B2: 2.5799  Sterimol/B3: 3.90662
  Sterimol/B4: 4.90765  Sterimol/L: 6.74628 
 
 Surface and Volume Properties
  Accessible surface: 258.327  Positive charged surface: 207.438  Negative charged surface: 50.8896  Volume: 98.625
  Hydrophobic surface: 148.409  Hydrophilic surface: 109.918
 
 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:


MMs00018590
ACROSORGANICS-ZINC04789979