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PUBCHEM-ZINC03739093

 MMsINC code: MMs03065662
Type: Ionized
Formula: C8H18N+
SMILES:   [NH3+]C(CCCC)C1CC1
InChI:   InChI=1/C8H17N/c1-2-3-4-8(9)7-5-6-7/h7-8H,2-6,9H2,1H3/p+1/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.38327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.239 g/mol  logS: -1.44564  SlogP: 1.1971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.089164  Sterimol/B1: 2.57272  Sterimol/B2: 3.29793  Sterimol/B3: 3.53242
  Sterimol/B4: 3.92798  Sterimol/L: 12.3349 
 
 Surface and Volume Properties
  Accessible surface: 367.965  Positive charged surface: 298.004  Negative charged surface: 69.961  Volume: 161.125
  Hydrophobic surface: 254.884  Hydrophilic surface: 113.081
 
 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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MMs03065661
PUBCHEM-ZINC03739093