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PUBCHEM-ZINC05157285

 MMsINC code: MMs03213743
Type: Ionized
Formula: C6H14NO4+
SMILES:   O1CC(O)C(O)C(O)C1C[NH3+]
InChI:   InChI=1/C6H13NO4/c7-1-4-6(10)5(9)3(8)2-11-4/h3-6,8-10H,1-2,7H2/p+1/t3-,4+,5-,6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.181 g/mol  logS: 1.05863  SlogP: -3.2902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188306  Sterimol/B1: 2.39052  Sterimol/B2: 3.15704  Sterimol/B3: 3.53682
  Sterimol/B4: 5.13036  Sterimol/L: 10.2984 
 
 Surface and Volume Properties
  Accessible surface: 332.814  Positive charged surface: 277.934  Negative charged surface: 54.8809  Volume: 148.875
  Hydrophobic surface: 136.175  Hydrophilic surface: 196.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03213742
PUBCHEM-ZINC05157285