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PUBCHEM-ZINC03622053

 MMsINC code: MMs03024515
Type: Neutral
Formula: C12H27O3PS
SMILES:   S=P(OC(CCCCCC)C)(OCC)OCC
InChI:   InChI=1/C12H27O3PS/c1-5-8-9-10-11-12(4)15-16(17,13-6-2)14-7-3/h12H,5-11H2,1-4H3/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.55575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.385 g/mol  logS: -4.69071  SlogP: 4.6594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166638  Sterimol/B1: 2.65152  Sterimol/B2: 3.24426  Sterimol/B3: 5.39862
  Sterimol/B4: 7.583  Sterimol/L: 15.454 
 
 Surface and Volume Properties
  Accessible surface: 561.858  Positive charged surface: 401.17  Negative charged surface: 160.688  Volume: 288.75
  Hydrophobic surface: 411.959  Hydrophilic surface: 149.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.