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PUBCHEM-ZINC04202819

 MMsINC code: MMs03099087
Type: Neutral
Formula: C6H13NO4
SMILES:   O(CC(N)(C(O)=O)COC)C
InChI:   InChI=1/C6H13NO4/c1-10-3-6(7,4-11-2)5(8)9/h3-4,7H2,1-2H3,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.173 g/mol  logS: 0.43698  SlogP: -0.9387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143786  Sterimol/B1: 2.48882  Sterimol/B2: 2.91192  Sterimol/B3: 3.91917
  Sterimol/B4: 5.35451  Sterimol/L: 11.9237 
 
 Surface and Volume Properties
  Accessible surface: 365.091  Positive charged surface: 309.204  Negative charged surface: 55.8872  Volume: 154.125
  Hydrophobic surface: 232.489  Hydrophilic surface: 132.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules: no related molecules available.