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PUBCHEM-ZINC05972931

 MMsINC code: MMs03468446
Type: Neutral
Formula: C15H13F4NO2
SMILES:   Fc1c2c(NC(OC2(C#CCCCC)C(F)(F)F)=O)ccc1
InChI:   InChI=1/C15H13F4NO2/c1-2-3-4-5-9-14(15(17,18)19)12-10(16)7-6-8-11(12)20-13(21)22-14/h6-8H,2-4H2,1H3,(H,20,21)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=35.135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.266 g/mol  logS: -5.95887  SlogP: 5.07041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639343  Sterimol/B1: 2.743  Sterimol/B2: 4.2447  Sterimol/B3: 4.92247
  Sterimol/B4: 5.32665  Sterimol/L: 15.481 
 
 Surface and Volume Properties
  Accessible surface: 512.635  Positive charged surface: 268.376  Negative charged surface: 244.259  Volume: 260.625
  Hydrophobic surface: 313.259  Hydrophilic surface: 199.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.