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CHEMBLOCK-ZINC04142556

 MMsINC code: MMs00543523
Type: Ionized
Formula: C17H24F3N2O5+
SMILES:   FC(F)(F)C(N1CC([NH2+]CC1)C)(C(OC)=O)c1cc(OC)c(O)c(OC)c1
InChI:   InChI=1/C17H23F3N2O5/c1-10-9-22(6-5-21-10)16(15(24)27-4,17(18,19)20)11-7-12(25-2)14(23)13(8-11)26-3/h7-8,10,21,23H,5-6,9H2,1-4H3/p+1/t10-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.382 g/mol  logS: -2.7049  SlogP: 1.3389  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.266613  Sterimol/B1: 2.16159  Sterimol/B2: 6.18819  Sterimol/B3: 6.49163
  Sterimol/B4: 7.24014  Sterimol/L: 13.7773 
 
 Surface and Volume Properties
  Accessible surface: 589.071  Positive charged surface: 451.309  Negative charged surface: 137.762  Volume: 345.125
  Hydrophobic surface: 390.384  Hydrophilic surface: 198.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00543522
CHEMBLOCK-ZINC04142556