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PUBCHEM-ZINC05946901

 MMsINC code: MMs03456228
Type: Neutral
Formula: C12H14O4
SMILES:   OC(=O)C(CCc1ccccc1)CC(O)=O
InChI:   InChI=1/C12H14O4/c13-11(14)8-10(12(15)16)7-6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,13,14)(H,15,16)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.24 g/mol  logS: -1.56521  SlogP: 1.79467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702773  Sterimol/B1: 2.76039  Sterimol/B2: 3.36616  Sterimol/B3: 3.71092
  Sterimol/B4: 4.2391  Sterimol/L: 14.4974 
 
 Surface and Volume Properties
  Accessible surface: 435.377  Positive charged surface: 266.089  Negative charged surface: 169.288  Volume: 210.5
  Hydrophobic surface: 280.543  Hydrophilic surface: 154.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03456229
PUBCHEM-ZINC05946901