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PUBCHEM-ZINC05859087

 MMsINC code: MMs03421383
Type: Neutral
Formula: C12H19O4PS
SMILES:   S(P(Oc1ccccc1)(OCC)=O)CCOCC
InChI:   InChI=1/C12H19O4PS/c1-3-14-10-11-18-17(13,15-4-2)16-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=23.7808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.32 g/mol  logS: -3.21432  SlogP: 2.9095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606468  Sterimol/B1: 2.35943  Sterimol/B2: 2.42634  Sterimol/B3: 4.80596
  Sterimol/B4: 7.69546  Sterimol/L: 15.1899 
 
 Surface and Volume Properties
  Accessible surface: 522.856  Positive charged surface: 320.885  Negative charged surface: 201.971  Volume: 271.625
  Hydrophobic surface: 397.658  Hydrophilic surface: 125.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.