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NCID-ZINC01599990

 MMsINC code: MMs02253191
Type: Neutral
Formula: C23H18O2
SMILES:   OC(=O)CC(c1c2c(ccc1)cccc2)c1c2c(ccc1)cccc2
InChI:   InChI=1/C23H18O2/c24-23(25)15-22(20-13-5-9-16-7-1-3-11-18(16)20)21-14-6-10-17-8-2-4-12-19(17)21/h1-14,22H,15H2,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.395 g/mol  logS: -6.69589  SlogP: 5.5996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.315918  Sterimol/B1: 2.98151  Sterimol/B2: 4.30429  Sterimol/B3: 5.13063
  Sterimol/B4: 6.74073  Sterimol/L: 12.8657 
 
 Surface and Volume Properties
  Accessible surface: 545.183  Positive charged surface: 294.853  Negative charged surface: 235.728  Volume: 322.625
  Hydrophobic surface: 463.237  Hydrophilic surface: 81.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules


MMs02253192
NCID-ZINC01599990