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PUBCHEM-ZINC02004612

 MMsINC code: MMs02845275
Type: Ionized
Formula: C6H16NO2+
SMILES:   OCC([NH2+]C(CO)C)C
InChI:   InChI=1/C6H15NO2/c1-5(3-8)7-6(2)4-9/h5-9H,3-4H2,1-2H3/p+1/t5-,6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.4462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.199 g/mol  logS: 0.41757  SlogP: -1.6886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199752  Sterimol/B1: 2.29406  Sterimol/B2: 2.45364  Sterimol/B3: 3.85419
  Sterimol/B4: 4.9082  Sterimol/L: 9.6212 
 
 Surface and Volume Properties
  Accessible surface: 335.217  Positive charged surface: 276.965  Negative charged surface: 58.2515  Volume: 147.625
  Hydrophobic surface: 203.831  Hydrophilic surface: 131.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02845274
PUBCHEM-ZINC02004612