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PUBCHEM-ZINC02015556

 MMsINC code: MMs02851847
Type: Ionized
Formula: C8H18N+
SMILES:   [NH3+]C(CCC=C(C)C)C
InChI:   InChI=1/C8H17N/c1-7(2)5-4-6-8(3)9/h5,8H,4,6,9H2,1-3H3/p+1/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.02023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.239 g/mol  logS: -1.45234  SlogP: 1.3632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120194  Sterimol/B1: 2.35698  Sterimol/B2: 2.50432  Sterimol/B3: 3.94388
  Sterimol/B4: 4.21153  Sterimol/L: 11.7508 
 
 Surface and Volume Properties
  Accessible surface: 372.163  Positive charged surface: 291.675  Negative charged surface: 80.4883  Volume: 165.5
  Hydrophobic surface: 279.637  Hydrophilic surface: 92.526
 
 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:


MMs02851846
PUBCHEM-ZINC02015556