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PUBCHEM-ZINC05922975

 MMsINC code: MMs03444841
Type: Ionized
Formula: C5H14NO+
SMILES:   OCC([NH2+]C)CC
InChI:   InChI=1/C5H13NO/c1-3-5(4-7)6-2/h5-7H,3-4H2,1-2H3/p+1/t5-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.6355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.173 g/mol  logS: 0.34047  SlogP: -1.0495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241179  Sterimol/B1: 2.65932  Sterimol/B2: 3.13342  Sterimol/B3: 3.33093
  Sterimol/B4: 4.67824  Sterimol/L: 9.37605 
 
 Surface and Volume Properties
  Accessible surface: 297.44  Positive charged surface: 258.77  Negative charged surface: 38.6699  Volume: 124.125
  Hydrophobic surface: 184.262  Hydrophilic surface: 113.178
 
 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:


MMs03444840
PUBCHEM-ZINC05922975