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PUBCHEM-ZINC05821814

 MMsINC code: MMs03400844
Type: Neutral
Formula: C26H42O4
SMILES:   O(C(=O)c1ccccc1C(OCCCCCCCC(C)C)=O)CC(CCCC)CC
InChI:   InChI=1/C26H42O4/c1-5-7-16-22(6-2)20-30-26(28)24-18-13-12-17-23(24)25(27)29-19-14-10-8-9-11-15-21(3)4/h12-13,17-18,21-22H,5-11,14-16,19-20H2,1-4H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.618 g/mol  logS: -9.07549  SlogP: 7.2132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242782  Sterimol/B1: 2.38818  Sterimol/B2: 4.08879  Sterimol/B3: 4.25164
  Sterimol/B4: 11.8801  Sterimol/L: 25.359 
 
 Surface and Volume Properties
  Accessible surface: 854.714  Positive charged surface: 637.488  Negative charged surface: 217.226  Volume: 462.625
  Hydrophobic surface: 728.591  Hydrophilic surface: 126.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.