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PUBCHEM-ZINC06068796

 MMsINC code: MMs03521689
Type: Neutral
Formula: C11H14O5
SMILES:   O1C(C)=C(C(=O)CC(O)C)C(OC)=CC1=O
InChI:   InChI=1/C11H14O5/c1-6(12)4-8(13)11-7(2)16-10(14)5-9(11)15-3/h5-6,12H,4H2,1-3H3/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=67.4594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.228 g/mol  logS: -1.98625  SlogP: 0.6875  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0603751  Sterimol/B1: 2.08638  Sterimol/B2: 2.52302  Sterimol/B3: 3.18984
  Sterimol/B4: 8.34488  Sterimol/L: 13.0059 
 
 Surface and Volume Properties
  Accessible surface: 429.326  Positive charged surface: 291.883  Negative charged surface: 137.443  Volume: 208.875
  Hydrophobic surface: 281.623  Hydrophilic surface: 147.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.