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NCID-ZINC01564281

 MMsINC code: MMs02225956
Type: Neutral
Formula: C42H28O2
SMILES:   OC1(c2c(c(ccc2-c2ccccc2)-c2ccccc2)C(O)(c2c1cccc2)C#Cc1ccccc1
)C#Cc1ccccc1
InChI:   InChI=1/C42H28O2/c43-41(29-27-31-15-5-1-6-16-31)37-23-13-14-24-38(37)42(44,30-28-32-17-7-2-8-18-32)40-36(34-21-11-4-12-22-34)26-25-35(39(40)41)33-19-9-3-10-20-33/h1-26,43-44H/t41-,42-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=786.338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 564.684 g/mol  logS: -13.0623  SlogP: 8.53222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204489  Sterimol/B1: 5.3447  Sterimol/B2: 5.59266  Sterimol/B3: 6.16052
  Sterimol/B4: 6.99541  Sterimol/L: 18.9394 
 
 Surface and Volume Properties
  Accessible surface: 818.787  Positive charged surface: 433.527  Negative charged surface: 377.006  Volume: 554.5
  Hydrophobic surface: 776.954  Hydrophilic surface: 41.833
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.