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PUBCHEM-ZINC05848499

 MMsINC code: MMs03415249
Type: Ionized
Formula: C5H11IN+
SMILES:   IC1CCC[NH2+]C1
InChI:   InChI=1/C5H10IN/c6-5-2-1-3-7-4-5/h5,7H,1-4H2/p+1/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.7567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.054 g/mol  logS: -1.69374  SlogP: 0.5671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.297936  Sterimol/B1: 2.3745  Sterimol/B2: 2.70706  Sterimol/B3: 3.0787
  Sterimol/B4: 4.9274  Sterimol/L: 9.80262 
 
 Surface and Volume Properties
  Accessible surface: 307.898  Positive charged surface: 202.553  Negative charged surface: 105.345  Volume: 135.25
  Hydrophobic surface: 256.266  Hydrophilic surface: 51.632
 
 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:


MMs03415248
PUBCHEM-ZINC05848499