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APOLLO-ZINC03883360

 MMsINC code: MMs00056293
Type: Neutral
Formula: C13H12F3N3O6
SMILES:   FC(F)(F)c1cc([N+](=O)[O-])c(N2CCC(CC2)C(O)=O)c([N+](=O)[O-])
c1
InChI:   InChI=1/C13H12F3N3O6/c14-13(15,16)8-5-9(18(22)23)11(10(6-8)19(24)25)17-3-1-7(2-4-17)12(20)21/h5-7H,1-4H2,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=201.653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.248 g/mol  logS: -4.254  SlogP: 3.1343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821075  Sterimol/B1: 3.13304  Sterimol/B2: 3.75697  Sterimol/B3: 4.30364
  Sterimol/B4: 6.14557  Sterimol/L: 15.0384 
 
 Surface and Volume Properties
  Accessible surface: 495.088  Positive charged surface: 199.239  Negative charged surface: 295.849  Volume: 265.75
  Hydrophobic surface: 173.415  Hydrophilic surface: 321.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00056294
APOLLO-ZINC03883360