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PUBCHEM-ZINC02009496

 MMsINC code: MMs02848340
Type: Neutral
Formula: C11H9F6NO4
SMILES:   FC(F)(F)C(O)(CC(O)c1cc([N+](=O)[O-])ccc1)C(F)(F)F
InChI:   InChI=1/C11H9F6NO4/c12-10(13,14)9(20,11(15,16)17)5-8(19)6-2-1-3-7(4-6)18(21)22/h1-4,8,19-20H,5H2/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=88.4681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.184 g/mol  logS: -4.11134  SlogP: 3.8093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114712  Sterimol/B1: 2.45794  Sterimol/B2: 3.47937  Sterimol/B3: 3.72431
  Sterimol/B4: 6.49037  Sterimol/L: 13.4569 
 
 Surface and Volume Properties
  Accessible surface: 450.605  Positive charged surface: 123.317  Negative charged surface: 327.288  Volume: 226.125
  Hydrophobic surface: 147.206  Hydrophilic surface: 303.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.