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NCID-ZINC05203201

 MMsINC code: MMs02448728
Type: Neutral
Formula: C38H28O2
SMILES:   OC1(c2c(cc(c(c2)-c2ccccc2)-c2ccccc2)C(O)(c2c1cccc2)c1ccccc1)
c1ccccc1
InChI:   InChI=1/C38H28O2/c39-37(29-19-9-3-10-20-29)33-23-13-14-24-34(33)38(40,30-21-11-4-12-22-30)36-26-32(28-17-7-2-8-18-28)31(25-35(36)37)27-15-5-1-6-16-27/h1-26,39-40H/t37-,38-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=223.389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.64 g/mol  logS: -11.2058  SlogP: 8.5254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163626  Sterimol/B1: 2.77174  Sterimol/B2: 3.93834  Sterimol/B3: 6.49288
  Sterimol/B4: 10.7907  Sterimol/L: 15.4095 
 
 Surface and Volume Properties
  Accessible surface: 761.368  Positive charged surface: 413.965  Negative charged surface: 341.992  Volume: 515
  Hydrophobic surface: 716.758  Hydrophilic surface: 44.61
 
 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.