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PUBCHEM-ZINC05132925

 MMsINC code: MMs03207862
Type: Neutral
Formula: C12H14O5
SMILES:   O1C(=CC=2OC(C)C(O)C(O)C=2C1=O)\C=C\C
InChI:   InChI=1/C12H14O5/c1-3-4-7-5-8-9(12(15)17-7)11(14)10(13)6(2)16-8/h3-6,10-11,13-14H,1-2H3/b4-3+/t6-,10-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=45.6327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.239 g/mol  logS: -2.53855  SlogP: 0.3978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264284  Sterimol/B1: 2.81511  Sterimol/B2: 2.99202  Sterimol/B3: 4.12274
  Sterimol/B4: 4.94317  Sterimol/L: 14.2047 
 
 Surface and Volume Properties
  Accessible surface: 443.927  Positive charged surface: 286.19  Negative charged surface: 157.737  Volume: 217.25
  Hydrophobic surface: 280.844  Hydrophilic surface: 163.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.