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PUBCHEM-ZINC05769578

 MMsINC code: MMs03381268
Type: Neutral
Formula: C13H13ClF3N3O4
SMILES:   ClCC(=O)NCCCN(C(=O)C(F)(F)F)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H13ClF3N3O4/c14-8-11(21)18-6-1-7-19(12(22)13(15,16)17)9-2-4-10(5-3-9)20(23)24/h2-5H,1,6-8H2,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.711 g/mol  logS: -4.49382  SlogP: 2.6551  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0595893  Sterimol/B1: 2.75973  Sterimol/B2: 3.58205  Sterimol/B3: 5.50438
  Sterimol/B4: 6.19833  Sterimol/L: 17.2984 
 
 Surface and Volume Properties
  Accessible surface: 552.109  Positive charged surface: 216.604  Negative charged surface: 335.505  Volume: 281
  Hydrophobic surface: 231.741  Hydrophilic surface: 320.368
 
 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: no related molecules available.