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PUBCHEM-ZINC02042088

 MMsINC code: MMs02863382
Type: Ionized
Formula: C6H16NO2+
SMILES:   OC(CC)C[NH2+]CCO
InChI:   InChI=1/C6H15NO2/c1-2-6(9)5-7-3-4-8/h6-9H,2-5H2,1H3/p+1/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.1573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.199 g/mol  logS: 0.54301  SlogP: -1.687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068812  Sterimol/B1: 2.79949  Sterimol/B2: 2.95148  Sterimol/B3: 3.01194
  Sterimol/B4: 3.70857  Sterimol/L: 12.0969 
 
 Surface and Volume Properties
  Accessible surface: 354.87  Positive charged surface: 300.612  Negative charged surface: 54.2583  Volume: 148.625
  Hydrophobic surface: 228.224  Hydrophilic surface: 126.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs02863381
PUBCHEM-ZINC02042088