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PUBCHEM-ZINC05513174

 MMsINC code: MMs03293078
Type: Neutral
Formula: C22H38O5
SMILES:   OC1CC(O)C(\C=C\C(O)CCCCC)C1C\C=C\CCCC(OCC)=O
InChI:   InChI=1/C22H38O5/c1-3-5-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-7-10-13-22(26)27-4-2/h6,9,14-15,17-21,23-25H,3-5,7-8,10-13,16H2,1-2H3/b9-6+,15-14+/t17-,18+,19+,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.541 g/mol  logS: -3.77588  SlogP: 3.5214  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0360897  Sterimol/B1: 3.12657  Sterimol/B2: 3.43404  Sterimol/B3: 3.87015
  Sterimol/B4: 10.139  Sterimol/L: 22.6541 
 
 Surface and Volume Properties
  Accessible surface: 788.501  Positive charged surface: 616.205  Negative charged surface: 172.296  Volume: 408
  Hydrophobic surface: 563.109  Hydrophilic surface: 225.392
 
 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.