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CHEMBLOCK-ZINC04632254

 MMsINC code: MMs00567340
Type: Tautomer
Formula: C12H12O4
SMILES:   o1cccc1C1CC(=O)C(=C(O)C)C(=O)C1
InChI:   InChI=1/C12H12O4/c1-7(13)12-9(14)5-8(6-10(12)15)11-3-2-4-16-11/h2-4,8,13H,5-6H2,1H3/b12-7-/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.224 g/mol  logS: -1.81827  SlogP: 2.1272  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0881942  Sterimol/B1: 2.69702  Sterimol/B2: 3.2765  Sterimol/B3: 3.74885
  Sterimol/B4: 5.20415  Sterimol/L: 13.6851 
 
 Surface and Volume Properties
  Accessible surface: 419.855  Positive charged surface: 219.938  Negative charged surface: 199.918  Volume: 203.125
  Hydrophobic surface: 313.348  Hydrophilic surface: 106.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs00567336
CHEMBLOCK-ZINC04632254