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FDA-ZINC02036732

 MMsINC code: MMs01725788
Type: Neutral
Formula: C20H14O3
SMILES:   OC(=O)CCC(=O)c1cc-2c(-c3c4c-2cccc4ccc3)cc1
InChI:   InChI=1/C20H14O3/c21-18(9-10-19(22)23)13-7-8-14-15-5-1-3-12-4-2-6-16(20(12)15)17(14)11-13/h1-8,11H,9-10H2,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.329 g/mol  logS: -6.53461  SlogP: 4.5347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00468399  Sterimol/B1: 2.37561  Sterimol/B2: 2.37633  Sterimol/B3: 2.58618
  Sterimol/B4: 7.27117  Sterimol/L: 17.7204 
 
 Surface and Volume Properties
  Accessible surface: 535.634  Positive charged surface: 270.054  Negative charged surface: 231.678  Volume: 290.25
  Hydrophobic surface: 405.406  Hydrophilic surface: 130.228
 
 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


MMs01725789
FDA-ZINC02036732