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PUBCHEM-ZINC02029326

 MMsINC code: MMs02858483
Type: Neutral
Formula: C13H21O4PS
SMILES:   S(C)c1ccc(OP(OCCC)(OCCC)=O)cc1
InChI:   InChI=1/C13H21O4PS/c1-4-10-15-18(14,16-11-5-2)17-12-6-8-13(19-3)9-7-12/h6-9H,4-5,10-11H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.1402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.347 g/mol  logS: -3.64738  SlogP: 3.6784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435223  Sterimol/B1: 2.27777  Sterimol/B2: 2.74693  Sterimol/B3: 3.43395
  Sterimol/B4: 8.77135  Sterimol/L: 17.1268 
 
 Surface and Volume Properties
  Accessible surface: 564.111  Positive charged surface: 342.028  Negative charged surface: 222.083  Volume: 288.125
  Hydrophobic surface: 426.349  Hydrophilic surface: 137.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.