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PUBCHEM-ZINC06468463

 MMsINC code: MMs03750087
Type: Ionized
Formula: C6H14NO4+
SMILES:   O1C(C)C([NH3+])C(O)C(O)C1O
InChI:   InChI=1/C6H13NO4/c1-2-3(7)4(8)5(9)6(10)11-2/h2-6,8-10H,7H2,1H3/p+1/t2-,3+,4+,5+,6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.181 g/mol  logS: 0.85069  SlogP: -2.9442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.344424  Sterimol/B1: 3.16855  Sterimol/B2: 3.38678  Sterimol/B3: 4.04127
  Sterimol/B4: 4.56853  Sterimol/L: 8.93097 
 
 Surface and Volume Properties
  Accessible surface: 332.743  Positive charged surface: 264.854  Negative charged surface: 67.8891  Volume: 148.125
  Hydrophobic surface: 136.6  Hydrophilic surface: 196.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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:


MMs03750086
PUBCHEM-ZINC06468463