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CHEMBRIDGE-ZINC03876304

 MMsINC code: MMs00755229
Type: Tautomer
Formula: C13H10O4
SMILES:   o1cccc1C(=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/h1-8,14-15H/b11-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.0418 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: 0.124224  Sterimol/B1: 2.32579  Sterimol/B2: 3.26562  Sterimol/B3: 5.30533
  Sterimol/B4: 5.48688  Sterimol/L: 12.8512 
 
 Surface and Volume Properties
  Accessible surface: 435.275  Positive charged surface: 236.503  Negative charged surface: 198.772  Volume: 211
  Hydrophobic surface: 328.043  Hydrophilic surface: 107.232
 
 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