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OAKWOOD-ZINC04290723

 MMsINC code: MMs02551352
Type: Ionized
Formula: C6H10F3N2O+
SMILES:   FC(F)(F)C(=O)N1CC[NH2+]CC1
InChI:   InChI=1/C6H9F3N2O/c7-6(8,9)5(12)11-3-1-10-2-4-11/h10H,1-4H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.153 g/mol  logS: -0.6315  SlogP: -0.6258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154859  Sterimol/B1: 2.55917  Sterimol/B2: 2.8961  Sterimol/B3: 3.50122
  Sterimol/B4: 4.86351  Sterimol/L: 9.91543 
 
 Surface and Volume Properties
  Accessible surface: 330.475  Positive charged surface: 212.001  Negative charged surface: 118.474  Volume: 145.5
  Hydrophobic surface: 139.13  Hydrophilic surface: 191.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02551351
OAKWOOD-ZINC04290723