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PUBCHEM-ZINC05274010

MMsINC code: MMs03229238

Type: Neutral
Formula: C13H20F3N3O4
SMILES:   FC(F)(F)C(=O)NCCCCC(N)C(=O)N1CCCC1C(O)=O
InChI:   InChI=1/C13H20F3N3O4/c14-13(15,16)12(23)18-6-2-1-4-8(17)10(20)19-7-3-5-9(19)11(21)22/h8-9H,1-7,17H2,(H,18,23)(H,21,22)/t8-,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=87.5394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.314 g/mol  logS: -1.75757  SlogP: 0.658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930016  Sterimol/B1: 2.23938  Sterimol/B2: 2.72547  Sterimol/B3: 6.43154
  Sterimol/B4: 6.47037  Sterimol/L: 17.1824 
 
 Surface and Volume Properties
  Accessible surface: 573.234  Positive charged surface: 346.345  Negative charged surface: 226.889  Volume: 284.125
  Hydrophobic surface: 253.716  Hydrophilic surface: 319.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.