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ALFAAESAR-ZINC05177790

 MMsINC code: MMs00025238
Type: Neutral
Formula: C22H34O4
SMILES:   OC(=O)CCCCCCCCC#CC#CCCCCCCCCC(O)=O
InChI:   InChI=1/C22H34O4/c23-21(24)19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(25)26/h5-20H2,(H,23,24)(H,25,26)

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Potential Energy
Epot(MMFF94)=-3.98346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.51 g/mol  logS: -7.14902  SlogP: 5.40402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00577388  Sterimol/B1: 2.37493  Sterimol/B2: 2.37589  Sterimol/B3: 3.51129
  Sterimol/B4: 3.59743  Sterimol/L: 32.2074 
 
 Surface and Volume Properties
  Accessible surface: 812.187  Positive charged surface: 568.196  Negative charged surface: 187.718  Volume: 397.5
  Hydrophobic surface: 579.93  Hydrophilic surface: 232.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00025239
ALFAAESAR-ZINC05177790