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ASINEX-ZINC00311981

 MMsINC code: MMs00116295
Type: Neutral
Formula: C22H14O3
SMILES:   OC(=O)c1ccccc1C(=O)c1c2c(cc3c1cccc3)cccc2
InChI:   InChI=1/C22H14O3/c23-21(18-11-5-6-12-19(18)22(24)25)20-16-9-3-1-7-14(16)13-15-8-2-4-10-17(15)20/h1-13H,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.662 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: 0.174721  Sterimol/B1: 2.49505  Sterimol/B2: 4.02835  Sterimol/B3: 5.35917
  Sterimol/B4: 8.21745  Sterimol/L: 14.3486 
 
 Surface and Volume Properties
  Accessible surface: 524.703  Positive charged surface: 271.91  Negative charged surface: 235.542  Volume: 305.5
  Hydrophobic surface: 432.043  Hydrophilic surface: 92.66
 
 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


MMs00116296
ASINEX-ZINC00311981