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NCID-ZINC01620706

 MMsINC code: MMs02268786
Type: Neutral
Formula: C24H28O2
SMILES:   O(CC=C)c1ccc(cc1)/C(=C(/CC)\c1ccc(OCC=C)cc1)/CC
InChI:   InChI=1/C24H28O2/c1-5-17-25-21-13-9-19(10-14-21)23(7-3)24(8-4)20-11-15-22(16-12-20)26-18-6-2/h5-6,9-16H,1-2,7-8,17-18H2,3-4H3/b24-23+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.486 g/mol  logS: -7.04352  SlogP: 6.547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712851  Sterimol/B1: 2.06329  Sterimol/B2: 2.41016  Sterimol/B3: 6.32689
  Sterimol/B4: 7.21515  Sterimol/L: 22.65 
 
 Surface and Volume Properties
  Accessible surface: 681.13  Positive charged surface: 419.015  Negative charged surface: 262.115  Volume: 381.375
  Hydrophobic surface: 504.972  Hydrophilic surface: 176.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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: 1
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Ions/Tautomers related molecules: no related molecules available.