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NCID-ZINC01564303

 MMsINC code: MMs02225974
Type: Neutral
Formula: C32H24O2
SMILES:   OC1(c2c(C(O)(c3c1cccc3)C#Cc1ccccc1)c(ccc2C)C)C#Cc1ccccc1
InChI:   InChI=1/C32H24O2/c1-23-17-18-24(2)30-29(23)31(33,21-19-25-11-5-3-6-12-25)27-15-9-10-16-28(27)32(30,34)22-20-26-13-7-4-8-14-26/h3-18,33-34H,1-2H3/t31-,32-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.542 g/mol  logS: -9.15734  SlogP: 5.81506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157741  Sterimol/B1: 2.51724  Sterimol/B2: 3.41443  Sterimol/B3: 7.41574
  Sterimol/B4: 8.69438  Sterimol/L: 19.6012 
 
 Surface and Volume Properties
  Accessible surface: 739.966  Positive charged surface: 399.121  Negative charged surface: 340.845  Volume: 445.5
  Hydrophobic surface: 685.481  Hydrophilic surface: 54.485
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.