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PUBCHEM-ZINC05826850

 MMsINC code: MMs03403381
Type: Neutral
Formula: C12H6O3
SMILES:   OC(=O)c1ccccc1C(=O)C#CC#C
InChI:   InChI=1/C12H6O3/c1-2-3-8-11(13)9-6-4-5-7-10(9)12(14)15/h1,4-7H,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.9816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.177 g/mol  logS: -3.50608  SlogP: 1.20412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129216  Sterimol/B1: 2.077  Sterimol/B2: 3.73099  Sterimol/B3: 5.39783
  Sterimol/B4: 5.58895  Sterimol/L: 12.9757 
 
 Surface and Volume Properties
  Accessible surface: 413.067  Positive charged surface: 156.836  Negative charged surface: 207.106  Volume: 189.625
  Hydrophobic surface: 296.249  Hydrophilic surface: 116.818
 
 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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Ions/Tautomers related molecules


MMs03403382
PUBCHEM-ZINC05826850