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PUBCHEM-ZINC05566310

 MMsINC code: MMs03308599
Type: Neutral
Formula: C11H16O5
SMILES:   OC1C(O)CC(=CC1O)COC(=O)\C=C\C
InChI:   InChI=1/C11H16O5/c1-2-3-10(14)16-6-7-4-8(12)11(15)9(13)5-7/h2-4,8-9,11-13,15H,5-6H2,1H3/b3-2+/t8-,9-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=50.3778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.244 g/mol  logS: -0.76389  SlogP: -0.4815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415067  Sterimol/B1: 3.12309  Sterimol/B2: 3.24428  Sterimol/B3: 3.77193
  Sterimol/B4: 4.67125  Sterimol/L: 15.0874 
 
 Surface and Volume Properties
  Accessible surface: 462.695  Positive charged surface: 316.11  Negative charged surface: 146.585  Volume: 214.125
  Hydrophobic surface: 254.01  Hydrophilic surface: 208.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.