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NCID-ZINC01722297

 MMsINC code: MMs02346796
Type: Neutral
Formula: C12H14O4
SMILES:   OC(=O)C(C(C)(C)c1ccccc1)C(O)=O
InChI:   InChI=1/C12H14O4/c1-12(2,8-6-4-3-5-7-8)9(10(13)14)11(15)16/h3-7,9H,1-2H3,(H,13,14)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.24 g/mol  logS: -2.19851  SlogP: 1.7496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165728  Sterimol/B1: 2.17709  Sterimol/B2: 2.99622  Sterimol/B3: 4.89273
  Sterimol/B4: 5.88493  Sterimol/L: 12.1243 
 
 Surface and Volume Properties
  Accessible surface: 400.923  Positive charged surface: 234.622  Negative charged surface: 166.302  Volume: 206.125
  Hydrophobic surface: 227.769  Hydrophilic surface: 173.154
 
 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


MMs02346797
NCID-ZINC01722297