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CHEMBLOCK-ZINC04187197

 MMsINC code: MMs00545908
Type: Neutral
Formula: C13H14F3N3O4
SMILES:   FC(F)(F)c1cc([N+](=O)[O-])c(NCCN2CC(OC2=O)C)cc1
InChI:   InChI=1/C13H14F3N3O4/c1-8-7-18(12(20)23-8)5-4-17-10-3-2-9(13(14,15)16)6-11(10)19(21)22/h2-3,6,8,17H,4-5,7H2,1H3/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.266 g/mol  logS: -3.64757  SlogP: 3.1777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040708  Sterimol/B1: 2.54658  Sterimol/B2: 3.95605  Sterimol/B3: 4.71606
  Sterimol/B4: 5.50021  Sterimol/L: 16.5349 
 
 Surface and Volume Properties
  Accessible surface: 534.162  Positive charged surface: 252.813  Negative charged surface: 281.35  Volume: 264.75
  Hydrophobic surface: 259.293  Hydrophilic surface: 274.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.