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APOLLO-ZINC02159530

 MMsINC code: MMs00050810
Type: Ionized
Formula: C6H16NO2+
SMILES:   OCC([NH2+]CCO)(C)C
InChI:   InChI=1/C6H15NO2/c1-6(2,5-9)7-3-4-8/h7-9H,3-5H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.9768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.199 g/mol  logS: 0.41757  SlogP: -1.687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239909  Sterimol/B1: 1.969  Sterimol/B2: 3.58071  Sterimol/B3: 3.66133
  Sterimol/B4: 4.67883  Sterimol/L: 10.2331 
 
 Surface and Volume Properties
  Accessible surface: 335.081  Positive charged surface: 278.639  Negative charged surface: 56.4424  Volume: 148.25
  Hydrophobic surface: 197.645  Hydrophilic surface: 137.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00050809
APOLLO-ZINC02159530