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PUBCHEM-ZINC02020709

 MMsINC code: MMs02855997
Type: Neutral
Formula: C11H7F6NO3
SMILES:   FC(F)(F)C(=CC(O)c1cc([N+](=O)[O-])ccc1)C(F)(F)F
InChI:   InChI=1/C11H7F6NO3/c12-10(13,14)9(11(15,16)17)5-8(19)6-2-1-3-7(4-6)18(20)21/h1-5,8,19H/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.1951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.169 g/mol  logS: -4.62752  SlogP: 4.6145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133961  Sterimol/B1: 2.51088  Sterimol/B2: 3.67222  Sterimol/B3: 3.96994
  Sterimol/B4: 6.36755  Sterimol/L: 13.2727 
 
 Surface and Volume Properties
  Accessible surface: 439.379  Positive charged surface: 113.232  Negative charged surface: 326.147  Volume: 217.25
  Hydrophobic surface: 148.122  Hydrophilic surface: 291.257
 
 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.