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ALFAAESAR-ZINC05177790

 MMsINC code: MMs00025239
Type: Ionized
Formula: C22H32O4-2
SMILES:   O=C([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)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.97804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.494 g/mol  logS: -7.66992  SlogP: 2.73462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00612019  Sterimol/B1: 2.36959  Sterimol/B2: 2.37341  Sterimol/B3: 3.51947
  Sterimol/B4: 3.60386  Sterimol/L: 31.558 
 
 Surface and Volume Properties
  Accessible surface: 813.413  Positive charged surface: 531.533  Negative charged surface: 225.048  Volume: 395.125
  Hydrophobic surface: 582.573  Hydrophilic surface: 230.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs00025238
ALFAAESAR-ZINC05177790