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PUBCHEM-ZINC05852691

 MMsINC code: MMs03417743
Type: Neutral
Formula: C12H8F5NO3
SMILES:   Fc1c2c(NC(OC2(OCC=C)C(F)(F)F)=O)ccc1F
InChI:   InChI=1/C12H8F5NO3/c1-2-5-20-11(12(15,16)17)8-7(18-10(19)21-11)4-3-6(13)9(8)14/h2-4H,1,5H2,(H,18,19)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=45.8647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.19 g/mol  logS: -4.15397  SlogP: 4.176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246845  Sterimol/B1: 2.6472  Sterimol/B2: 4.19584  Sterimol/B3: 5.05707
  Sterimol/B4: 5.79535  Sterimol/L: 11.6451 
 
 Surface and Volume Properties
  Accessible surface: 444.016  Positive charged surface: 176.211  Negative charged surface: 267.805  Volume: 223.25
  Hydrophobic surface: 220.817  Hydrophilic surface: 223.199
 
 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.