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PUBCHEM-ZINC05641336

 MMsINC code: MMs03332456
Type: Ionized
Formula: C5H14NO+
SMILES:   OC(C([NH3+])C)(C)C
InChI:   InChI=1/C5H13NO/c1-4(6)5(2,3)7/h4,7H,6H2,1-3H3/p+1/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.4225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.173 g/mol  logS: -0.0366  SlogP: -0.6123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.315446  Sterimol/B1: 2.54851  Sterimol/B2: 2.9253  Sterimol/B3: 3.44425
  Sterimol/B4: 4.62273  Sterimol/L: 8.26859 
 
 Surface and Volume Properties
  Accessible surface: 290.253  Positive charged surface: 230.337  Negative charged surface: 59.9154  Volume: 122.75
  Hydrophobic surface: 153.911  Hydrophilic surface: 136.342
 
 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:


MMs03332455
PUBCHEM-ZINC05641336