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MDPI-ZINC01609586

 MMsINC code: MMs02175849
Type: Neutral
Formula: C12H14O4
SMILES:   OC(=O)c1c(C)c(C)c(C(O)=O)c(C)c1C
InChI:   InChI=1/C12H14O4/c1-5-6(2)10(12(15)16)8(4)7(3)9(5)11(13)14/h1-4H3,(H,13,14)(H,15,16)

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Potential Energy
Epot(MMFF94)=67.8947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.24 g/mol  logS: -3.21936  SlogP: 2.31668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820609  Sterimol/B1: 2.24638  Sterimol/B2: 2.93888  Sterimol/B3: 3.17724
  Sterimol/B4: 7.27205  Sterimol/L: 11.7683 
 
 Surface and Volume Properties
  Accessible surface: 414.696  Positive charged surface: 229.278  Negative charged surface: 185.418  Volume: 209.875
  Hydrophobic surface: 256.616  Hydrophilic surface: 158.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02175850
MDPI-ZINC01609586