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ACROSORGANICS-ZINC01577159

 MMsINC code: MMs00009416
Type: Tautomer
Formula: C7H16N+
SMILES:   [NH+]1(CCCCC1)CC
InChI:   InChI=1/C7H15N/c1-2-8-6-4-3-5-7-8/h2-7H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.59947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.212 g/mol  logS: -0.5454  SlogP: 0.0751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161563  Sterimol/B1: 2.6335  Sterimol/B2: 3.33977  Sterimol/B3: 3.52714
  Sterimol/B4: 4.06304  Sterimol/L: 10.2247 
 
 Surface and Volume Properties
  Accessible surface: 322.564  Positive charged surface: 276.064  Negative charged surface: 46.4996  Volume: 142.5
  Hydrophobic surface: 274.376  Hydrophilic surface: 48.188
 
 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:


MMs00009415
ACROSORGANICS-ZINC01577159