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PUBCHEM-ZINC05854245

 MMsINC code: MMs03418673
Type: Neutral
Formula: C14H12F5NO3
SMILES:   Fc1c2c(NC(OC2(OCC=C(C)C)C(F)(F)F)=O)ccc1F
InChI:   InChI=1/C14H12F5NO3/c1-7(2)5-6-22-13(14(17,18)19)10-9(20-12(21)23-13)4-3-8(15)11(10)16/h3-5H,6H2,1-2H3,(H,20,21)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=54.1795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.244 g/mol  logS: -4.81477  SlogP: 4.9562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165659  Sterimol/B1: 2.87272  Sterimol/B2: 3.99144  Sterimol/B3: 5.13178
  Sterimol/B4: 6.16922  Sterimol/L: 12.2754 
 
 Surface and Volume Properties
  Accessible surface: 489.983  Positive charged surface: 217.642  Negative charged surface: 272.341  Volume: 260.5
  Hydrophobic surface: 307.322  Hydrophilic surface: 182.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.