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CHEMBRIDGE-ZINC00072219

 MMsINC code: MMs00586087
Type: Neutral
Formula: C13H14F3NO4S
SMILES:   S(CC(OC(CC)C)=O)c1ccc(cc1[N+](=O)[O-])C(F)(F)F
InChI:   InChI=1/C13H14F3NO4S/c1-3-8(2)21-12(18)7-22-11-5-4-9(13(14,15)16)6-10(11)17(19)20/h4-6,8H,3,7H2,1-2H3/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=89.6507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.318 g/mol  logS: -5.51742  SlogP: 4.3589  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0554003  Sterimol/B1: 2.20264  Sterimol/B2: 2.91069  Sterimol/B3: 5.37908
  Sterimol/B4: 6.39233  Sterimol/L: 16.0599 
 
 Surface and Volume Properties
  Accessible surface: 541.867  Positive charged surface: 240.844  Negative charged surface: 301.024  Volume: 269.75
  Hydrophobic surface: 274.833  Hydrophilic surface: 267.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.