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PUBCHEM-ZINC05819742

 MMsINC code: MMs03398849
Type: Neutral
Formula: C22H35FO5
SMILES:   F\C=C(/CCCC)\C(O)\C=C\C1C(C\C=C/CCCC(OC)=O)C(O)CC1O
InChI:   InChI=1/C22H35FO5/c1-3-4-9-16(15-23)19(24)13-12-18-17(20(25)14-21(18)26)10-7-5-6-8-11-22(27)28-2/h5,7,12-13,15,17-21,24-26H,3-4,6,8-11,14H2,1-2H3/b7-5-,13-12+,16-15-/t17-,18-,19-,20+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.515 g/mol  logS: -3.5329  SlogP: 3.7035  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0536448  Sterimol/B1: 3.48746  Sterimol/B2: 4.45952  Sterimol/B3: 5.3119
  Sterimol/B4: 7.21988  Sterimol/L: 21.1395 
 
 Surface and Volume Properties
  Accessible surface: 750.824  Positive charged surface: 549.084  Negative charged surface: 201.74  Volume: 404.375
  Hydrophobic surface: 549.602  Hydrophilic surface: 201.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.