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PUBCHEM-ZINC05960556

 MMsINC code: MMs03461978
Type: Neutral
Formula: C12H14O4
SMILES:   OC(=O)C(C(CC)C(O)=O)c1ccccc1
InChI:   InChI=1/C12H14O4/c1-2-9(11(13)14)10(12(15)16)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3,(H,13,14)(H,15,16)/t9-,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.7988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.24 g/mol  logS: -1.88506  SlogP: 1.9656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225693  Sterimol/B1: 2.46464  Sterimol/B2: 3.78273  Sterimol/B3: 3.87983
  Sterimol/B4: 7.89292  Sterimol/L: 11.7532 
 
 Surface and Volume Properties
  Accessible surface: 423.191  Positive charged surface: 247.586  Negative charged surface: 175.605  Volume: 209.5
  Hydrophobic surface: 250.831  Hydrophilic surface: 172.36
 
 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


MMs03461979
PUBCHEM-ZINC05960556