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CHEMBLOCK-ZINC04342769

 MMsINC code: MMs00547647
Type: Neutral
Formula: C12H11F3N2O4
SMILES:   FC(F)(F)c1cc([N+](=O)[O-])c(N2CCCC2C(O)=O)cc1
InChI:   InChI=1/C12H11F3N2O4/c13-12(14,15)7-3-4-8(10(6-7)17(20)21)16-5-1-2-9(16)11(18)19/h3-4,6,9H,1-2,5H2,(H,18,19)/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.224 g/mol  logS: -3.70729  SlogP: 2.9785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191075  Sterimol/B1: 2.75102  Sterimol/B2: 3.30883  Sterimol/B3: 4.50579
  Sterimol/B4: 6.07098  Sterimol/L: 12.0337 
 
 Surface and Volume Properties
  Accessible surface: 452.235  Positive charged surface: 205.754  Negative charged surface: 246.481  Volume: 234.625
  Hydrophobic surface: 201.727  Hydrophilic surface: 250.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00547648
CHEMBLOCK-ZINC04342769