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COMBIBLOCK-ZINC04362888

 MMsINC code: MMs01120412
Type: Neutral
Formula: C10H10O4
SMILES:   O(C(=O)c1cc(cc(c1)C)C(O)=O)C
InChI:   InChI=1/C10H10O4/c1-6-3-7(9(11)12)5-8(4-6)10(13)14-2/h3-5H,1-2H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.0258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.186 g/mol  logS: -2.20993  SlogP: 1.47982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185451  Sterimol/B1: 2.35335  Sterimol/B2: 2.37603  Sterimol/B3: 2.51219
  Sterimol/B4: 8.08169  Sterimol/L: 11.5609 
 
 Surface and Volume Properties
  Accessible surface: 398.526  Positive charged surface: 257.055  Negative charged surface: 141.471  Volume: 178.625
  Hydrophobic surface: 263.028  Hydrophilic surface: 135.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01120413
COMBIBLOCK-ZINC04362888