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NCID-ZINC01682368

 MMsINC code: MMs02316139
Type: Neutral
Formula: C12H14O4
SMILES:   OC(=O)CC(CC(O)=O)(C)c1ccccc1
InChI:   InChI=1/C12H14O4/c1-12(7-10(13)14,8-11(15)16)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,13,14)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.24 g/mol  logS: -1.56521  SlogP: 1.8937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.33139  Sterimol/B1: 2.30695  Sterimol/B2: 2.52506  Sterimol/B3: 5.49972
  Sterimol/B4: 6.10161  Sterimol/L: 12.1173 
 
 Surface and Volume Properties
  Accessible surface: 407.151  Positive charged surface: 239.931  Negative charged surface: 167.22  Volume: 207.625
  Hydrophobic surface: 232.386  Hydrophilic surface: 174.765
 
 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


MMs02316140
NCID-ZINC01682368