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PUBCHEM-ZINC06891623

 MMsINC code: MMs03892486
Type: Neutral
Formula: C12H13NO5
SMILES:   O(CC(=O)c1[nH]ccc1)C(=O)\C=C\C(OCC)=O
InChI:   InChI=1/C12H13NO5/c1-2-17-11(15)5-6-12(16)18-8-10(14)9-4-3-7-13-9/h3-7,13H,2,8H2,1H3/b6-5+

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Potential Energy
Epot(MMFF94)=30.1613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.238 g/mol  logS: -1.9353  SlogP: 0.8599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00586897  Sterimol/B1: 2.37524  Sterimol/B2: 2.37633  Sterimol/B3: 2.83751
  Sterimol/B4: 4.32114  Sterimol/L: 19.3607 
 
 Surface and Volume Properties
  Accessible surface: 510.898  Positive charged surface: 290.336  Negative charged surface: 220.562  Volume: 232.625
  Hydrophobic surface: 309.644  Hydrophilic surface: 201.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.