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ENAMINE-ZINC03130589

 MMsINC code: MMs01290948
Type: Neutral
Formula: C35H25O+
SMILES:   [o+]1c(cc(cc1-c1ccc(cc1)-c1ccccc1)-c1ccccc1)-c1ccc(cc1)-c1cc
ccc1
InChI:   InChI=1/C35H25O/c1-4-10-26(11-5-1)29-16-20-31(21-17-29)34-24-33(28-14-8-3-9-15-28)25-35(36-34)32-22-18-30(19-23-32)27-12-6-2-7-13-27/h1-25H/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.584 g/mol  logS: -13.3273  SlogP: 9.8957  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.77e-07  Sterimol/B1: 2.10205  Sterimol/B2: 2.10284  Sterimol/B3: 3.17882
  Sterimol/B4: 13.6693  Sterimol/L: 21.4011 
 
 Surface and Volume Properties
  Accessible surface: 796.875  Positive charged surface: 336.425  Negative charged surface: 416.666  Volume: 478.125
  Hydrophobic surface: 781.173  Hydrophilic surface: 15.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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.