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NCID-ZINC04776071

 MMsINC code: MMs02404601
Type: Neutral
Formula: C13H9F6NO4
SMILES:   FC(F)(F)C(O)(C(F)(F)F)C1CCc2c(cc([N+](=O)[O-])cc2)C1=O
InChI:   InChI=1/C13H9F6NO4/c14-12(15,16)11(22,13(17,18)19)9-4-2-6-1-3-7(20(23)24)5-8(6)10(9)21/h1,3,5,9,22H,2,4H2/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=95.3933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.206 g/mol  logS: -4.89903  SlogP: 4.03537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831424  Sterimol/B1: 3.38287  Sterimol/B2: 3.49403  Sterimol/B3: 3.53861
  Sterimol/B4: 5.25427  Sterimol/L: 14.1944 
 
 Surface and Volume Properties
  Accessible surface: 453.369  Positive charged surface: 143.463  Negative charged surface: 309.906  Volume: 243.25
  Hydrophobic surface: 173.433  Hydrophilic surface: 279.936
 
 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.