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PUBCHEM-ZINC05157259

 MMsINC code: MMs03213717
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)=41.3714 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: 0.130086  Sterimol/B1: 2.39893  Sterimol/B2: 2.884  Sterimol/B3: 3.04755
  Sterimol/B4: 5.1673  Sterimol/L: 10.1931 
 
 Surface and Volume Properties
  Accessible surface: 337.673  Positive charged surface: 287.085  Negative charged surface: 50.5884  Volume: 148.75
  Hydrophobic surface: 140.796  Hydrophilic surface: 196.877
 
 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:


MMs03213716
PUBCHEM-ZINC05157259