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AURORAFEINCHEMIE-ZINC03956682

MMsINC code: MMs00458426

Type: Neutral
Formula: C11H17O3PS
SMILES:   S(C(P(O)(O)=O)c1ccccc1)CC(C)C
InChI:   InChI=1/C11H17O3PS/c1-9(2)8-16-11(15(12,13)14)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H2,12,13,14)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=13.9478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.294 g/mol  logS: -2.29228  SlogP: 2.2774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142508  Sterimol/B1: 2.16913  Sterimol/B2: 2.74279  Sterimol/B3: 4.72766
  Sterimol/B4: 6.87034  Sterimol/L: 13.4461 
 
 Surface and Volume Properties
  Accessible surface: 476.917  Positive charged surface: 282.437  Negative charged surface: 194.48  Volume: 240.875
  Hydrophobic surface: 309.464  Hydrophilic surface: 167.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.