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NCID-ZINC01599975

 MMsINC code: MMs02253175
Type: Neutral
Formula: C22H14O3
SMILES:   OC(=O)c1ccc2c(cccc2)c1C(=O)c1c2c(ccc1)cccc2
InChI:   InChI=1/C22H14O3/c23-21(18-11-5-8-14-6-1-3-9-16(14)18)20-17-10-4-2-7-15(17)12-13-19(20)22(24)25/h1-13H,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.351 g/mol  logS: -7.18285  SlogP: 4.9222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166939  Sterimol/B1: 3.53399  Sterimol/B2: 4.77469  Sterimol/B3: 5.79539
  Sterimol/B4: 6.76403  Sterimol/L: 14.7708 
 
 Surface and Volume Properties
  Accessible surface: 546.868  Positive charged surface: 276.111  Negative charged surface: 253.265  Volume: 309
  Hydrophobic surface: 454.171  Hydrophilic surface: 92.697
 
 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


MMs02253176
NCID-ZINC01599975