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PUBCHEM-ZINC05861999

 MMsINC code: MMs03422263
Type: Neutral
Formula: C16H19O2PS
SMILES:   S(P(OCC)(=O)c1ccc(cc1)C)Cc1ccccc1
InChI:   InChI=1/C16H19O2PS/c1-3-18-19(17,16-11-9-14(2)10-12-16)20-13-15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=41.1216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.366 g/mol  logS: -4.85351  SlogP: 3.97952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132627  Sterimol/B1: 2.26442  Sterimol/B2: 3.36832  Sterimol/B3: 4.53271
  Sterimol/B4: 8.41638  Sterimol/L: 14.9057 
 
 Surface and Volume Properties
  Accessible surface: 556.735  Positive charged surface: 326.795  Negative charged surface: 229.94  Volume: 299.125
  Hydrophobic surface: 479.069  Hydrophilic surface: 77.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.