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CHEMBRIDGE-ZINC02983942

 MMsINC code: MMs00745315
Type: Neutral
Formula: C22H28O3
SMILES:   O(CCCOc1ccc(cc1OC)CC=C)c1c(C)c(ccc1C)C
InChI:   InChI=1/C22H28O3/c1-6-8-19-11-12-20(21(15-19)23-5)24-13-7-14-25-22-17(3)10-9-16(2)18(22)4/h6,9-12,15H,1,7-8,13-14H2,2-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.463 g/mol  logS: -5.7986  SlogP: 5.19683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685171  Sterimol/B1: 2.1938  Sterimol/B2: 3.63739  Sterimol/B3: 4.78468
  Sterimol/B4: 6.79837  Sterimol/L: 19.6629 
 
 Surface and Volume Properties
  Accessible surface: 680.524  Positive charged surface: 467.19  Negative charged surface: 213.334  Volume: 365.25
  Hydrophobic surface: 615.913  Hydrophilic surface: 64.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.