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PUBCHEM-ZINC03602553

 MMsINC code: MMs03019339
Type: Neutral
Formula: C12H19O3PS
SMILES:   S(P(Oc1ccc(cc1)C)(OCC)=O)CCC
InChI:   InChI=1/C12H19O3PS/c1-4-10-17-16(13,14-5-2)15-12-8-6-11(3)7-9-12/h6-9H,4-5,10H2,1-3H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=17.2924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.321 g/mol  logS: -3.74737  SlogP: 3.59142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462762  Sterimol/B1: 2.44225  Sterimol/B2: 2.44287  Sterimol/B3: 4.32828
  Sterimol/B4: 7.19621  Sterimol/L: 14.4014 
 
 Surface and Volume Properties
  Accessible surface: 507.03  Positive charged surface: 306.707  Negative charged surface: 200.323  Volume: 262.375
  Hydrophobic surface: 387.271  Hydrophilic surface: 119.759
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.