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ACROSORGANICS-ZINC01693430

 MMsINC code: MMs00011205
Type: Tautomer
Formula: C5H14N+
SMILES:   [NH3+]C(CCC)C
InChI:   InChI=1/C5H13N/c1-3-4-5(2)6/h5H,3-4,6H2,1-2H3/p+1/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.732863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 88.174 g/mol  logS: -0.62892  SlogP: 0.4169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133213  Sterimol/B1: 2.58796  Sterimol/B2: 3.08565  Sterimol/B3: 3.22071
  Sterimol/B4: 3.56929  Sterimol/L: 9.74907 
 
 Surface and Volume Properties
  Accessible surface: 294.898  Positive charged surface: 245.133  Negative charged surface: 49.7644  Volume: 117.5
  Hydrophobic surface: 191.988  Hydrophilic surface: 102.91
 
 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:


MMs00011204
ACROSORGANICS-ZINC01693430