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PUBCHEM-ZINC05859156

 MMsINC code: MMs03421404
Type: Neutral
Formula: C20H34O2
SMILES:   O(Cc1ccc(cc1)C)CCC(CCCC(COCC)C)C
InChI:   InChI=1/C20H34O2/c1-5-21-15-19(4)8-6-7-17(2)13-14-22-16-20-11-9-18(3)10-12-20/h9-12,17,19H,5-8,13-16H2,1-4H3/t17-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.2201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.49 g/mol  logS: -4.99936  SlogP: 5.64712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248475  Sterimol/B1: 3.16132  Sterimol/B2: 3.3399  Sterimol/B3: 3.89186
  Sterimol/B4: 4.97468  Sterimol/L: 24.1174 
 
 Surface and Volume Properties
  Accessible surface: 692.304  Positive charged surface: 512.993  Negative charged surface: 179.311  Volume: 356.625
  Hydrophobic surface: 616.85  Hydrophilic surface: 75.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.