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ENAMINE-ZINC03864754

 MMsINC code: MMs01526540
Type: Neutral
Formula: C13H13F3N2O4
SMILES:   FC(F)(F)c1cc([N+](=O)[O-])c(N2CC(CCC2)C(O)=O)cc1
InChI:   InChI=1/C13H13F3N2O4/c14-13(15,16)9-3-4-10(11(6-9)18(21)22)17-5-1-2-8(7-17)12(19)20/h3-4,6,8H,1-2,5,7H2,(H,19,20)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=114.053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.251 g/mol  logS: -3.46377  SlogP: 3.2261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151213  Sterimol/B1: 2.83519  Sterimol/B2: 3.14603  Sterimol/B3: 4.54362
  Sterimol/B4: 5.91573  Sterimol/L: 13.9525 
 
 Surface and Volume Properties
  Accessible surface: 480.841  Positive charged surface: 222.13  Negative charged surface: 258.711  Volume: 251.75
  Hydrophobic surface: 215.167  Hydrophilic surface: 265.674
 
 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


MMs01526541
ENAMINE-ZINC03864754