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NCID-ZINC01766394

 MMsINC code: MMs02369858
Type: Ionized
Formula: C8H18NO2+
SMILES:   O(C(=O)CCC[NH2+]C(C)C)C
InChI:   InChI=1/C8H17NO2/c1-7(2)9-6-4-5-8(10)11-3/h7,9H,4-6H2,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.02328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.237 g/mol  logS: -0.47937  SlogP: -0.0886  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0453736  Sterimol/B1: 2.31119  Sterimol/B2: 2.56931  Sterimol/B3: 3.33148
  Sterimol/B4: 4.78062  Sterimol/L: 14.4153 
 
 Surface and Volume Properties
  Accessible surface: 410.567  Positive charged surface: 331.061  Negative charged surface: 79.5057  Volume: 180.375
  Hydrophobic surface: 302.002  Hydrophilic surface: 108.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02369857
NCID-ZINC01766394