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ACROSORGANICS-ZINC01850036

 MMsINC code: MMs00012107
Type: Tautomer
Formula: C4H12N+
SMILES:   [NH3+]C(CC)C
InChI:   InChI=1/C4H11N/c1-3-4(2)5/h4H,3,5H2,1-2H3/p+1/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.858937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 74.147 g/mol  logS: -0.1137  SlogP: 0.0268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200135  Sterimol/B1: 2.83947  Sterimol/B2: 2.95767  Sterimol/B3: 3.15557
  Sterimol/B4: 3.42641  Sterimol/L: 8.48827 
 
 Surface and Volume Properties
  Accessible surface: 264.194  Positive charged surface: 217.749  Negative charged surface: 46.4448  Volume: 97.25
  Hydrophobic surface: 163.25  Hydrophilic surface: 100.944
 
 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:


MMs00012106
ACROSORGANICS-ZINC01850036