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PUBCHEM-ZINC01444993

 MMsINC code: MMs02806315
Type: Neutral
Formula: C6H15O2PS
SMILES:   S=[PH](OC(C)C)OC(C)C
InChI:   InChI=1/C6H15O2PS/c1-5(2)7-9(10)8-6(3)4/h5-6,9H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.87504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.224 g/mol  logS: -2.78483  SlogP: 2.3425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.078022  Sterimol/B1: 2.42332  Sterimol/B2: 3.17079  Sterimol/B3: 3.95939
  Sterimol/B4: 5.14729  Sterimol/L: 11.8897 
 
 Surface and Volume Properties
  Accessible surface: 398.647  Positive charged surface: 230.243  Negative charged surface: 168.404  Volume: 177.5
  Hydrophobic surface: 244.996  Hydrophilic surface: 153.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.