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IBS-ZINC02304014

 MMsINC code: MMs01828041
Type: Ionized
Formula: C9H11F6N2O3-
SMILES:   FC(F)(F)C(NC(=O)NCCCC(=O)[O-])(C(F)(F)F)C
InChI:   InChI=1/C9H12F6N2O3/c1-7(8(10,11)12,9(13,14)15)17-6(20)16-4-2-3-5(18)19/h2-4H2,1H3,(H,18,19)(H2,16,17,20)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.646131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.186 g/mol  logS: -2.4375  SlogP: 1.5388  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0697216  Sterimol/B1: 2.39396  Sterimol/B2: 2.65853  Sterimol/B3: 4.39251
  Sterimol/B4: 5.1322  Sterimol/L: 15.2971 
 
 Surface and Volume Properties
  Accessible surface: 465.282  Positive charged surface: 199.787  Negative charged surface: 265.495  Volume: 218
  Hydrophobic surface: 142.263  Hydrophilic surface: 323.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs01828040
IBS-ZINC02304014