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PUBCHEM-ZINC06459067

 MMsINC code: MMs03746738
Type: Tautomer
Formula: C13H10O3
SMILES:   OC=1/C(=C/c2ccccc2)/C(=O)C(=O)C=1C
InChI:   InChI=1/C13H10O3/c1-8-11(14)10(13(16)12(8)15)7-9-5-3-2-4-6-9/h2-7,14H,1H3/b10-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.22 g/mol  logS: -2.88224  SlogP: 2.0538  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0593613  Sterimol/B1: 2.23569  Sterimol/B2: 2.30448  Sterimol/B3: 3.36341
  Sterimol/B4: 6.41686  Sterimol/L: 12.2827 
 
 Surface and Volume Properties
  Accessible surface: 411.375  Positive charged surface: 221.111  Negative charged surface: 190.263  Volume: 202
  Hydrophobic surface: 295.805  Hydrophilic surface: 115.57
 
 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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Parent related molecule:


MMs03746736
PUBCHEM-ZINC06459067