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KEYORGANICS-ZINC04092410

 MMsINC code: MMs02122568
Type: Neutral
Formula: C10H20F3NO3
SMILES:   FC(F)(F)C(O)CNCCC(OCC)OCC
InChI:   InChI=1/C10H20F3NO3/c1-3-16-9(17-4-2)5-6-14-7-8(15)10(11,12)13/h8-9,14-15H,3-7H2,1-2H3/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=49.0534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.268 g/mol  logS: -1.26013  SlogP: 1.7083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461591  Sterimol/B1: 2.11188  Sterimol/B2: 2.73286  Sterimol/B3: 3.2742
  Sterimol/B4: 7.6382  Sterimol/L: 15.8176 
 
 Surface and Volume Properties
  Accessible surface: 512.949  Positive charged surface: 328.604  Negative charged surface: 184.345  Volume: 235.375
  Hydrophobic surface: 289.814  Hydrophilic surface: 223.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02122569
KEYORGANICS-ZINC04092410