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PUBCHEM-ZINC06068809

 MMsINC code: MMs03521701
Type: Neutral
Formula: C10H10O4
SMILES:   OC(=O)c1ccc(C(O)=O)c(C)c1C
InChI:   InChI=1/C10H10O4/c1-5-6(2)8(10(13)14)4-3-7(5)9(11)12/h3-4H,1-2H3,(H,11,12)(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.186 g/mol  logS: -2.27152  SlogP: 1.69984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02345  Sterimol/B1: 2.27917  Sterimol/B2: 2.50609  Sterimol/B3: 2.52026
  Sterimol/B4: 6.14537  Sterimol/L: 11.6259 
 
 Surface and Volume Properties
  Accessible surface: 365.799  Positive charged surface: 219.901  Negative charged surface: 145.898  Volume: 173.75
  Hydrophobic surface: 196.351  Hydrophilic surface: 169.448
 
 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


MMs03521702
PUBCHEM-ZINC06068809