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ALFAAESAR-ZINC02169202

 MMsINC code: MMs00022811
Type: Neutral
Formula: C17H21O3P
SMILES:   P(OCC)(OCC)(=O)Cc1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C17H21O3P/c1-3-19-21(18,20-4-2)14-15-10-12-17(13-11-15)16-8-6-5-7-9-16/h5-13H,3-4,14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.326 g/mol  logS: -4.46008  SlogP: 4.3159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057146  Sterimol/B1: 2.16363  Sterimol/B2: 2.87529  Sterimol/B3: 4.15198
  Sterimol/B4: 7.63321  Sterimol/L: 17.9629 
 
 Surface and Volume Properties
  Accessible surface: 577.778  Positive charged surface: 347.695  Negative charged surface: 218.335  Volume: 305.25
  Hydrophobic surface: 500.128  Hydrophilic surface: 77.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.