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PUBCHEM-ZINC05298708

 MMsINC code: MMs03235382
Type: Neutral
Formula: C5H9NO4
SMILES:   OC(=O)C(=O)N(O)C(C)C
InChI:   InChI=1/C5H9NO4/c1-3(2)6(10)4(7)5(8)9/h3,10H,1-2H3,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.0295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.13 g/mol  logS: -0.21676  SlogP: -0.3028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229403  Sterimol/B1: 2.40591  Sterimol/B2: 2.81869  Sterimol/B3: 4.1821
  Sterimol/B4: 4.82237  Sterimol/L: 9.85837 
 
 Surface and Volume Properties
  Accessible surface: 314.014  Positive charged surface: 190.884  Negative charged surface: 123.13  Volume: 126.75
  Hydrophobic surface: 115.365  Hydrophilic surface: 198.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03235383
PUBCHEM-ZINC05298708