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PUBCHEM-ZINC05859775

 MMsINC code: MMs03421555
Type: Neutral
Formula: C17H21O3PS
SMILES:   S(P(OCC)(OCC)=O)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C17H21O3PS/c1-3-19-21(18,20-4-2)22-17(15-11-7-5-8-12-15)16-13-9-6-10-14-16/h5-14,17H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.6397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.392 g/mol  logS: -4.9054  SlogP: 4.7156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.395731  Sterimol/B1: 2.53542  Sterimol/B2: 2.55898  Sterimol/B3: 7.74265
  Sterimol/B4: 8.5201  Sterimol/L: 14.4882 
 
 Surface and Volume Properties
  Accessible surface: 577.546  Positive charged surface: 349.733  Negative charged surface: 227.813  Volume: 324.25
  Hydrophobic surface: 476.285  Hydrophilic surface: 101.261
 
 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.