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PUBCHEM-ZINC02004615

 MMsINC code: MMs02845279
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.4467 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: 0.199851  Sterimol/B1: 2.29367  Sterimol/B2: 2.45316  Sterimol/B3: 3.85529
  Sterimol/B4: 4.90816  Sterimol/L: 9.62126 
 
 Surface and Volume Properties
  Accessible surface: 338.694  Positive charged surface: 281.456  Negative charged surface: 57.2381  Volume: 147.75
  Hydrophobic surface: 206.965  Hydrophilic surface: 131.729
 
 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:


MMs02845278
PUBCHEM-ZINC02004615