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PUBCHEM-ZINC05845600

 MMsINC code: MMs03413388
Type: Neutral
Formula: C22H12O4
SMILES:   OC(=O)c1c2c3c(c4c5c(ccc4)c(ccc5c3ccc2)C(O)=O)cc1
InChI:   InChI=1/C22H12O4/c23-21(24)17-9-8-16-12-4-2-6-14-18(22(25)26)10-7-15(20(12)14)11-3-1-5-13(17)19(11)16/h1-10H,(H,23,24)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.334 g/mol  logS: -8.2867  SlogP: 5.1336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00013499  Sterimol/B1: 2.11326  Sterimol/B2: 2.12117  Sterimol/B3: 2.51286
  Sterimol/B4: 8.42273  Sterimol/L: 16.6405 
 
 Surface and Volume Properties
  Accessible surface: 519.449  Positive charged surface: 242.56  Negative charged surface: 232.604  Volume: 307.875
  Hydrophobic surface: 344.999  Hydrophilic surface: 174.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03413389
PUBCHEM-ZINC05845600