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PUBCHEM-ZINC05761042

 MMsINC code: MMs03374272
Type: Neutral
Formula: C15H17O3PS
SMILES:   S(P(Oc1ccccc1)(Oc1ccccc1)=O)C(C)C
InChI:   InChI=1/C15H17O3PS/c1-13(2)20-19(16,17-14-9-5-3-6-10-14)18-15-11-7-4-8-12-15/h3-13H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.338 g/mol  logS: -4.77376  SlogP: 4.3239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112608  Sterimol/B1: 2.18781  Sterimol/B2: 3.78547  Sterimol/B3: 3.89877
  Sterimol/B4: 9.86671  Sterimol/L: 13.1694 
 
 Surface and Volume Properties
  Accessible surface: 534.337  Positive charged surface: 291.525  Negative charged surface: 242.813  Volume: 287.875
  Hydrophobic surface: 444.545  Hydrophilic surface: 89.792
 
 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.