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KEYORGANICS-ZINC04090468

 MMsINC code: MMs02122150
Type: Neutral
Formula: C11H16F3NO4
SMILES:   FC(F)(F)C1(O)C2N(OC1C(OCC)=O)CCCC2
InChI:   InChI=1/C11H16F3NO4/c1-2-18-9(16)8-10(17,11(12,13)14)7-5-3-4-6-15(7)19-8/h7-8,17H,2-6H2,1H3/t7-,8+,10+/m0/s1

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Potential Energy
Epot(MMFF94)=63.0239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.246 g/mol  logS: -2.02487  SlogP: 1.4311  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.142061  Sterimol/B1: 2.91311  Sterimol/B2: 3.44739  Sterimol/B3: 4.27705
  Sterimol/B4: 5.04006  Sterimol/L: 13.342 
 
 Surface and Volume Properties
  Accessible surface: 453.714  Positive charged surface: 281.316  Negative charged surface: 172.398  Volume: 230.375
  Hydrophobic surface: 294.593  Hydrophilic surface: 159.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.