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PUBCHEM-ZINC05159127

 MMsINC code: MMs03215070
Type: Neutral
Formula: C11H14O4
SMILES:   O1C2C1C(O)C=C(C(O)C=C(C)C)C2=O
InChI:   InChI=1/C11H14O4/c1-5(2)3-7(12)6-4-8(13)10-11(15-10)9(6)14/h3-4,7-8,10-13H,1-2H3/t7-,8-,10+,11-/m1/s1

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Potential Energy
Epot(MMFF94)=40.1538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.229 g/mol  logS: -1.62957  SlogP: -0.0491  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.19279  Sterimol/B1: 2.09137  Sterimol/B2: 2.87002  Sterimol/B3: 4.56824
  Sterimol/B4: 5.41317  Sterimol/L: 11.54 
 
 Surface and Volume Properties
  Accessible surface: 410.289  Positive charged surface: 254.179  Negative charged surface: 156.11  Volume: 199.875
  Hydrophobic surface: 256.911  Hydrophilic surface: 153.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.