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OAKWOOD-ZINC04290723

 MMsINC code: MMs02551351
Type: Neutral
Formula: C6H9F3N2O
SMILES:   FC(F)(F)C(=O)N1CCNCC1
InChI:   InChI=1/C6H9F3N2O/c7-6(8,9)5(12)11-3-1-10-2-4-11/h10H,1-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.145 g/mol  logS: -0.65589  SlogP: 0.4004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15964  Sterimol/B1: 2.55213  Sterimol/B2: 3.00707  Sterimol/B3: 3.475
  Sterimol/B4: 4.7718  Sterimol/L: 9.76191 
 
 Surface and Volume Properties
  Accessible surface: 326.294  Positive charged surface: 200.003  Negative charged surface: 126.291  Volume: 140.875
  Hydrophobic surface: 160.168  Hydrophilic surface: 166.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02551352
OAKWOOD-ZINC04290723