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KEYORGANICS-ZINC04092369

 MMsINC code: MMs02122565
Type: Ionized
Formula: C9H18F3NO3
SMILES:   FC(F)(F)C([O-])C[NH2+]CC(OCC)OCC
InChI:   InChI=1/C9H17F3NO3/c1-3-15-8(16-4-2)6-13-5-7(14)9(10,11)12/h7-8,13H,3-6H2,1-2H3/q-1/p+1/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=22.3647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.241 g/mol  logS: -1.10549  SlogP: 0.7302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122144  Sterimol/B1: 2.15106  Sterimol/B2: 2.41517  Sterimol/B3: 4.49032
  Sterimol/B4: 8.07967  Sterimol/L: 12.2094 
 
 Surface and Volume Properties
  Accessible surface: 473.333  Positive charged surface: 297.62  Negative charged surface: 175.713  Volume: 215.375
  Hydrophobic surface: 276.904  Hydrophilic surface: 196.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 1  Basic groups: 1
  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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Parent related molecule:


MMs02122564
KEYORGANICS-ZINC04092369