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NCID-ZINC01661423

 MMsINC code: MMs02298533
Type: Neutral
Formula: C38H28O2
SMILES:   OC1(c2c(-c3c(cccc3)C1(O)c1ccc(cc1)-c1ccccc1)cccc2)c1ccc(cc1)
-c1ccccc1
InChI:   InChI=1/C38H28O2/c39-37(31-23-19-29(20-24-31)27-11-3-1-4-12-27)35-17-9-7-15-33(35)34-16-8-10-18-36(34)38(37,40)32-25-21-30(22-26-32)28-13-5-2-6-14-28/h1-26,39-40H/t37-,38+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=250.757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.64 g/mol  logS: -11.8907  SlogP: 8.796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225561  Sterimol/B1: 2.44067  Sterimol/B2: 5.03734  Sterimol/B3: 5.87038
  Sterimol/B4: 11.8703  Sterimol/L: 18.3613 
 
 Surface and Volume Properties
  Accessible surface: 781.408  Positive charged surface: 395.166  Negative charged surface: 364.181  Volume: 513.25
  Hydrophobic surface: 730.659  Hydrophilic surface: 50.749
 
 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.