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IFLAB-ZINC04303311

 MMsINC code: MMs02037147
Type: Neutral
Formula: C13H14F3NO5S
SMILES:   S(=O)(CC(OCCCC)=O)c1ccc(cc1[N+](=O)[O-])C(F)(F)F
InChI:   InChI=1/C13H14F3NO5S/c1-2-3-6-22-12(18)8-23(21)11-5-4-9(13(14,15)16)7-10(11)17(19)20/h4-5,7H,2-3,6,8H2,1H3/t23-/m1/s1

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Potential Energy
Epot(MMFF94)=73.3877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.317 g/mol  logS: -4.9742  SlogP: 3.376  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0487171  Sterimol/B1: 2.87701  Sterimol/B2: 3.84714  Sterimol/B3: 5.02675
  Sterimol/B4: 5.10543  Sterimol/L: 18.712 
 
 Surface and Volume Properties
  Accessible surface: 566.723  Positive charged surface: 270.918  Negative charged surface: 295.805  Volume: 276
  Hydrophobic surface: 299.647  Hydrophilic surface: 267.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.