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PUBCHEM-ZINC06524583

 MMsINC code: MMs03782633
Type: Neutral
Formula: C14H7F6NO2
SMILES:   Fc1c(F)c2c(NC(OC2(C#CC2CC2)C(F)(F)F)=O)cc1F
InChI:   InChI=1/C14H7F6NO2/c15-7-5-8-9(11(17)10(7)16)13(14(18,19)20,23-12(22)21-8)4-3-6-1-2-6/h5-6H,1-2H2,(H,21,22)/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.203 g/mol  logS: -5.93157  SlogP: 4.56841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10335  Sterimol/B1: 2.5821  Sterimol/B2: 4.43667  Sterimol/B3: 4.43813
  Sterimol/B4: 6.13261  Sterimol/L: 12.9755 
 
 Surface and Volume Properties
  Accessible surface: 477.544  Positive charged surface: 196.86  Negative charged surface: 280.684  Volume: 244
  Hydrophobic surface: 267.193  Hydrophilic surface: 210.351
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.