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PUBCHEM-ZINC05157536

 MMsINC code: MMs03213981
Type: Neutral
Formula: C7H9NO5
SMILES:   OC(=O)C(NC(=O)C=C)CC(O)=O
InChI:   InChI=1/C7H9NO5/c1-2-5(9)8-4(7(12)13)3-6(10)11/h2,4H,1,3H2,(H,8,9)(H,10,11)(H,12,13)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=10.2531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.151 g/mol  logS: -0.13294  SlogP: -0.7835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.097239  Sterimol/B1: 2.84285  Sterimol/B2: 3.01921  Sterimol/B3: 4.37306
  Sterimol/B4: 5.29807  Sterimol/L: 11.0822 
 
 Surface and Volume Properties
  Accessible surface: 371.657  Positive charged surface: 200.483  Negative charged surface: 171.174  Volume: 161.875
  Hydrophobic surface: 118.736  Hydrophilic surface: 252.921
 
 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


MMs03213982
PUBCHEM-ZINC05157536