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KEYORGANICS-ZINC04092366

 MMsINC code: MMs02122562
Type: Neutral
Formula: C9H18F3NO3
SMILES:   FC(F)(F)C(O)CNCC(OCC)OCC
InChI:   InChI=1/C9H18F3NO3/c1-3-15-8(16-4-2)6-13-5-7(14)9(10,11)12/h7-8,13-14H,3-6H2,1-2H3/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=67.4181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.241 g/mol  logS: -1.05836  SlogP: 1.3182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112791  Sterimol/B1: 2.27712  Sterimol/B2: 2.59808  Sterimol/B3: 4.1262
  Sterimol/B4: 7.85817  Sterimol/L: 12.8341 
 
 Surface and Volume Properties
  Accessible surface: 482.928  Positive charged surface: 311.77  Negative charged surface: 171.158  Volume: 216.875
  Hydrophobic surface: 276.833  Hydrophilic surface: 206.095
 
 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


MMs02122563
KEYORGANICS-ZINC04092366