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ENAMINE-ZINC03864755

 MMsINC code: MMs01526543
Type: Ionized
Formula: C13H12F3N2O4-
SMILES:   FC(F)(F)c1cc([N+](=O)[O-])c(N2CC(CCC2)C(=O)[O-])cc1
InChI:   InChI=1/C13H13F3N2O4/c14-13(15,16)9-3-4-10(11(6-9)18(21)22)17-5-1-2-8(7-17)12(19)20/h3-4,6,8H,1-2,5,7H2,(H,19,20)/p-1/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.243 g/mol  logS: -3.72422  SlogP: 1.8914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0995176  Sterimol/B1: 3.15286  Sterimol/B2: 3.47193  Sterimol/B3: 4.37076
  Sterimol/B4: 6.25446  Sterimol/L: 13.9057 
 
 Surface and Volume Properties
  Accessible surface: 474.597  Positive charged surface: 197.728  Negative charged surface: 276.869  Volume: 249
  Hydrophobic surface: 220.352  Hydrophilic surface: 254.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  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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MMs01526542
ENAMINE-ZINC03864755