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PUBCHEM-ZINC04544818

 MMsINC code: MMs03131746
Type: Neutral
Formula: C5H7NO5
SMILES:   OC(=O)C(NC=O)CC(O)=O
InChI:   InChI=1/C5H7NO5/c7-2-6-3(5(10)11)1-4(8)9/h2-3H,1H2,(H,6,7)(H,8,9)(H,10,11)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=5.3994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.113 g/mol  logS: 0.46701  SlogP: -1.3397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140459  Sterimol/B1: 2.57117  Sterimol/B2: 3.17165  Sterimol/B3: 3.21051
  Sterimol/B4: 5.42335  Sterimol/L: 9.57354 
 
 Surface and Volume Properties
  Accessible surface: 317.338  Positive charged surface: 193.971  Negative charged surface: 123.367  Volume: 129.125
  Hydrophobic surface: 68.828  Hydrophilic surface: 248.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03131747
PUBCHEM-ZINC04544818