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CHEMBRIDGE-ZINC03876304

 MMsINC code: MMs00755231
Type: Tautomer
Formula: C13H10O4
SMILES:   o1cccc1/C(/O)=C\C(=O)c1ccccc1O
InChI:   InChI=1/C13H10O4/c14-10-5-2-1-4-9(10)11(15)8-12(16)13-6-3-7-17-13/h1-8,14,16H/b12-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.219 g/mol  logS: -3.02721  SlogP: 2.767  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0283186  Sterimol/B1: 2.74666  Sterimol/B2: 3.06499  Sterimol/B3: 3.54639
  Sterimol/B4: 5.11091  Sterimol/L: 13.4754 
 
 Surface and Volume Properties
  Accessible surface: 428.363  Positive charged surface: 232.861  Negative charged surface: 195.502  Volume: 210
  Hydrophobic surface: 323.122  Hydrophilic surface: 105.241
 
 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:


MMs00755227
CHEMBRIDGE-ZINC03876304