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IBS-ZINC04800602

 MMsINC code: MMs01894297
Type: Neutral
Formula: C23H18O2
SMILES:   OC(=O)C1C2c3c(C(c4c2cccc4)C1c1ccccc1)cccc3
InChI:   InChI=1/C23H18O2/c24-23(25)22-19(14-8-2-1-3-9-14)20-15-10-4-6-12-17(15)21(22)18-13-7-5-11-16(18)20/h1-13,19-22H,(H,24,25)/t19-,20-,21+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.395 g/mol  logS: -5.0129  SlogP: 4.762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.280836  Sterimol/B1: 3.72001  Sterimol/B2: 3.86599  Sterimol/B3: 4.85871
  Sterimol/B4: 6.9292  Sterimol/L: 14.0914 
 
 Surface and Volume Properties
  Accessible surface: 521.029  Positive charged surface: 318.204  Negative charged surface: 202.825  Volume: 314.875
  Hydrophobic surface: 463.635  Hydrophilic surface: 57.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01894298
IBS-ZINC04800602