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PUBCHEM-ZINC04798268

 MMsINC code: MMs03172985
Type: Neutral
Formula: C10H12O5
SMILES:   o1c(C)c(C(OCC)=O)c(C(O)=O)c1C
InChI:   InChI=1/C10H12O5/c1-4-14-10(13)8-6(3)15-5(2)7(8)9(11)12/h4H2,1-3H3,(H,11,12)

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Potential Energy
Epot(MMFF94)=27.1038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.201 g/mol  logS: -2.28865  SlogP: 1.77134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.089896  Sterimol/B1: 2.19026  Sterimol/B2: 4.39639  Sterimol/B3: 4.52242
  Sterimol/B4: 5.9449  Sterimol/L: 12.7855 
 
 Surface and Volume Properties
  Accessible surface: 438.911  Positive charged surface: 251.47  Negative charged surface: 187.441  Volume: 194.875
  Hydrophobic surface: 286.527  Hydrophilic surface: 152.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03172986
PUBCHEM-ZINC04798268