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CHEMBRIDGE-ZINC02937483

 MMsINC code: MMs00742600
Type: Neutral
Formula: C21H28O4
SMILES:   O(CCOCCOc1ccc(OCC)cc1)c1cc(ccc1)C(C)C
InChI:   InChI=1/C21H28O4/c1-4-23-19-8-10-20(11-9-19)24-14-12-22-13-15-25-21-7-5-6-18(16-21)17(2)3/h5-11,16-17H,4,12-15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.451 g/mol  logS: -5.30457  SlogP: 4.6831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570655  Sterimol/B1: 2.84539  Sterimol/B2: 3.71142  Sterimol/B3: 4.21182
  Sterimol/B4: 8.88621  Sterimol/L: 20.0572 
 
 Surface and Volume Properties
  Accessible surface: 708.598  Positive charged surface: 507.552  Negative charged surface: 201.046  Volume: 361.625
  Hydrophobic surface: 624.073  Hydrophilic surface: 84.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.