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PUBCHEM-ZINC05553978

 MMsINC code: MMs03305414
Type: Neutral
Formula: C25H42O4
SMILES:   O(C(=O)C1CC(C=CC1CCCC)\C=C/CCCCCCCC(OCC)=O)CC
InChI:   InChI=1/C25H42O4/c1-4-7-16-22-19-18-21(20-23(22)25(27)29-6-3)15-13-11-9-8-10-12-14-17-24(26)28-5-2/h13,15,18-19,21-23H,4-12,14,16-17,20H2,1-3H3/b15-13-/t21-,22+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.607 g/mol  logS: -7.1596  SlogP: 6.3982  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0284914  Sterimol/B1: 2.54488  Sterimol/B2: 4.48053  Sterimol/B3: 5.936
  Sterimol/B4: 7.79488  Sterimol/L: 25.1773 
 
 Surface and Volume Properties
  Accessible surface: 852.558  Positive charged surface: 652.514  Negative charged surface: 200.045  Volume: 447.75
  Hydrophobic surface: 673.916  Hydrophilic surface: 178.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.