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PUBCHEM-ZINC03651891

 MMsINC code: MMs03034297
Type: Neutral
Formula: C4H7NO4
SMILES:   OC(C(=O)CN)C(O)=O
InChI:   InChI=1/C4H7NO4/c5-1-2(6)3(7)4(8)9/h3,7H,1,5H2,(H,8,9)/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=26.2074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.103 g/mol  logS: 0.59345  SlogP: -2.0403  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.162932  Sterimol/B1: 2.70042  Sterimol/B2: 3.0177  Sterimol/B3: 3.68564
  Sterimol/B4: 3.69115  Sterimol/L: 9.24095 
 
 Surface and Volume Properties
  Accessible surface: 290.854  Positive charged surface: 188.027  Negative charged surface: 102.827  Volume: 109.75
  Hydrophobic surface: 55.5364  Hydrophilic surface: 235.3176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.