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PUBCHEM-ZINC01031472

 MMsINC code: MMs02760223
Type: Neutral
Formula: C10H12O5
SMILES:   O1C=C(O)C(=O)C=C1C(OCC(C)C)=O
InChI:   InChI=1/C10H12O5/c1-6(2)4-15-10(13)9-3-7(11)8(12)5-14-9/h3,5-6,12H,4H2,1-2H3

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Potential Energy
Epot(MMFF94)=41.8102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.201 g/mol  logS: -2.06874  SlogP: 1.0682  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0351015  Sterimol/B1: 2.36131  Sterimol/B2: 3.63474  Sterimol/B3: 3.69836
  Sterimol/B4: 4.06978  Sterimol/L: 13.9857 
 
 Surface and Volume Properties
  Accessible surface: 426.154  Positive charged surface: 254.875  Negative charged surface: 171.278  Volume: 192.875
  Hydrophobic surface: 251.497  Hydrophilic surface: 174.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.