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KEYORGANICS-ZINC04092369

 MMsINC code: MMs02122564
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-/m1/s1

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Potential Energy
Epot(MMFF94)=69.4157 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: 0.111462  Sterimol/B1: 2.3371  Sterimol/B2: 2.48402  Sterimol/B3: 4.3537
  Sterimol/B4: 7.7796  Sterimol/L: 12.7885 
 
 Surface and Volume Properties
  Accessible surface: 485.104  Positive charged surface: 312.843  Negative charged surface: 172.261  Volume: 216.625
  Hydrophobic surface: 274.708  Hydrophilic surface: 210.396
 
 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


MMs02122565
KEYORGANICS-ZINC04092369