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IFLAB-ZINC04119643

 MMsINC code: MMs02017348
Type: Neutral
Formula: C25H28O6
SMILES:   O(C)c1cc(ccc1OC)C=1CC(C(C(OCC)=O)C(=O)C=1)c1ccc(OCC)cc1
InChI:   InChI=1/C25H28O6/c1-5-30-19-10-7-16(8-11-19)20-13-18(14-21(26)24(20)25(27)31-6-2)17-9-12-22(28-3)23(15-17)29-4/h7-12,14-15,20,24H,5-6,13H2,1-4H3/t20-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.49 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.493 g/mol  logS: -5.22355  SlogP: 4.4218  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.163608  Sterimol/B1: 2.32016  Sterimol/B2: 3.95022  Sterimol/B3: 5.59857
  Sterimol/B4: 11.1563  Sterimol/L: 18.2127 
 
 Surface and Volume Properties
  Accessible surface: 753.403  Positive charged surface: 542.518  Negative charged surface: 210.886  Volume: 412.375
  Hydrophobic surface: 630.917  Hydrophilic surface: 122.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.