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PUBCHEM-ZINC05820786

 MMsINC code: MMs03399773
Type: Neutral
Formula: C22H36O5
SMILES:   OC1CC(=O)C(C\C=C\CCCC(OCC)=O)C1\C=C\C(O)CCCCC
InChI:   InChI=1/C22H36O5/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/h6,9,14-15,17-19,21,23,25H,3-5,7-8,10-13,16H2,1-2H3/b9-6+,15-14+/t17-,18+,19+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.525 g/mol  logS: -3.67007  SlogP: 3.7296  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0397976  Sterimol/B1: 2.63668  Sterimol/B2: 3.7525  Sterimol/B3: 3.78257
  Sterimol/B4: 10.3011  Sterimol/L: 22.4685 
 
 Surface and Volume Properties
  Accessible surface: 781.287  Positive charged surface: 582.341  Negative charged surface: 198.947  Volume: 405.5
  Hydrophobic surface: 552.888  Hydrophilic surface: 228.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.