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AURORAFEINCHEMIE-ZINC03944979

 MMsINC code: MMs00458148
Type: Tautomer
Formula: C16H12O3
SMILES:   O=C(/C(/O)=C\C(=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C16H12O3/c17-14(12-7-3-1-4-8-12)11-15(18)16(19)13-9-5-2-6-10-13/h1-11,18H/b15-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.9349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.269 g/mol  logS: -3.96894  SlogP: 3.1941  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.138112  Sterimol/B1: 3.39593  Sterimol/B2: 3.83987  Sterimol/B3: 3.96902
  Sterimol/B4: 6.34478  Sterimol/L: 12.6398 
 
 Surface and Volume Properties
  Accessible surface: 468.818  Positive charged surface: 241.905  Negative charged surface: 226.912  Volume: 244.625
  Hydrophobic surface: 375.244  Hydrophilic surface: 93.574
 
 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:


MMs00458147
AURORAFEINCHEMIE-ZINC03944979