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OAKWOOD-ZINC02512482

 MMsINC code: MMs02544101
Type: Ionized
Formula: C6H10F3N2O+
SMILES:   FC(F)(F)C(=O)NC1CC[NH2+]C1
InChI:   InChI=1/C6H9F3N2O/c7-6(8,9)5(12)11-4-1-2-10-3-4/h4,10H,1-3H2,(H,11,12)/p+1/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=48.0923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.153 g/mol  logS: -0.93926  SlogP: -0.5795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0996752  Sterimol/B1: 2.4003  Sterimol/B2: 2.65796  Sterimol/B3: 3.03865
  Sterimol/B4: 4.72757  Sterimol/L: 10.737 
 
 Surface and Volume Properties
  Accessible surface: 343.713  Positive charged surface: 207.041  Negative charged surface: 136.672  Volume: 145.875
  Hydrophobic surface: 128.084  Hydrophilic surface: 215.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  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:


MMs02544100
OAKWOOD-ZINC02512482