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PUBCHEM-ZINC04582522

 MMsINC code: MMs03137460
Type: Neutral
Formula: C10H14O4
SMILES:   OC(=O)C=1C(CC(CC=1C(O)=O)C)C
InChI:   InChI=1/C10H14O4/c1-5-3-6(2)8(10(13)14)7(4-5)9(11)12/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,14)/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=21.5553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.218 g/mol  logS: -2.08078  SlogP: 1.5182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260611  Sterimol/B1: 2.37853  Sterimol/B2: 3.78612  Sterimol/B3: 4.47371
  Sterimol/B4: 5.62257  Sterimol/L: 9.37411 
 
 Surface and Volume Properties
  Accessible surface: 377.276  Positive charged surface: 251.996  Negative charged surface: 125.281  Volume: 183.5
  Hydrophobic surface: 185.798  Hydrophilic surface: 191.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03137461
PUBCHEM-ZINC04582522