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NCID-ZINC01866838

 MMsINC code: MMs02375387
Type: Neutral
Formula: C13H12O5
SMILES:   O1\C(=C/c2occc2)\C(=O)C(C(OCC)=O)=C1C
InChI:   InChI=1/C13H12O5/c1-3-16-13(15)11-8(2)18-10(12(11)14)7-9-5-4-6-17-9/h4-7H,3H2,1-2H3/b10-7+

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Potential Energy
Epot(MMFF94)=54.7136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.234 g/mol  logS: -3.82634  SlogP: 2.0569  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0170074  Sterimol/B1: 1.969  Sterimol/B2: 2.39844  Sterimol/B3: 2.45204
  Sterimol/B4: 8.78367  Sterimol/L: 13.2545 
 
 Surface and Volume Properties
  Accessible surface: 475.986  Positive charged surface: 290.387  Negative charged surface: 185.599  Volume: 227.75
  Hydrophobic surface: 397.553  Hydrophilic surface: 78.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.