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PUBCHEM-ZINC05113492

 MMsINC code: MMs03201746
Type: Ionized
Formula: C6H16NO2+
SMILES:   OCCC[NH2+]CCCO
InChI:   InChI=1/C6H15NO2/c8-5-1-3-7-4-2-6-9/h7-9H,1-6H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.93528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.199 g/mol  logS: 0.66845  SlogP: -1.6854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506834  Sterimol/B1: 2.29162  Sterimol/B2: 2.46263  Sterimol/B3: 2.67357
  Sterimol/B4: 3.18876  Sterimol/L: 13.2526 
 
 Surface and Volume Properties
  Accessible surface: 362.687  Positive charged surface: 307.052  Negative charged surface: 55.6345  Volume: 150.125
  Hydrophobic surface: 226.07  Hydrophilic surface: 136.617
 
 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:


MMs03201745
PUBCHEM-ZINC05113492