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PUBCHEM-ZINC02172772

 MMsINC code: MMs02880798
Type: Neutral
Formula: C11H12O6
SMILES:   OC1=C(C(=O)C(OCC)=O)C(=O)C(CC)=C1O
InChI:   InChI=1/C11H12O6/c1-3-5-7(12)6(9(14)8(5)13)10(15)11(16)17-4-2/h13-14H,3-4H2,1-2H3

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Potential Energy
Epot(MMFF94)=60.0903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.211 g/mol  logS: -2.03902  SlogP: 0.7355  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0304666  Sterimol/B1: 2.13733  Sterimol/B2: 2.25639  Sterimol/B3: 3.46429
  Sterimol/B4: 6.9009  Sterimol/L: 13.9818 
 
 Surface and Volume Properties
  Accessible surface: 452.364  Positive charged surface: 299.187  Negative charged surface: 153.176  Volume: 211.75
  Hydrophobic surface: 230.172  Hydrophilic surface: 222.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.