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PUBCHEM-ZINC05599004

 MMsINC code: MMs03318976
Type: Ionized
Formula: C8H20NO+
SMILES:   OCC([NH2+]C(CC)C)(C)C
InChI:   InChI=1/C8H19NO/c1-5-7(2)9-8(3,4)6-10/h7,9-10H,5-6H2,1-4H3/p+1/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.7639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.254 g/mol  logS: -0.64116  SlogP: 0.1192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.273504  Sterimol/B1: 2.03579  Sterimol/B2: 3.27814  Sterimol/B3: 3.4321
  Sterimol/B4: 5.94543  Sterimol/L: 9.57287 
 
 Surface and Volume Properties
  Accessible surface: 363.773  Positive charged surface: 278.703  Negative charged surface: 85.0701  Volume: 177.375
  Hydrophobic surface: 238.216  Hydrophilic surface: 125.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03318975
PUBCHEM-ZINC05599004