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NIH-ZINC06576706

 MMsINC code: MMs02540876
Type: Neutral
Formula: C17H23F3N2O5
SMILES:   FC(F)(F)C(N1CC(NCC1)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/t10-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.27 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.374 g/mol  logS: -2.72929  SlogP: 2.3651  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.294245  Sterimol/B1: 2.77481  Sterimol/B2: 3.71058  Sterimol/B3: 6.28606
  Sterimol/B4: 8.00569  Sterimol/L: 13.5009 
 
 Surface and Volume Properties
  Accessible surface: 571.626  Positive charged surface: 428.766  Negative charged surface: 142.86  Volume: 332.375
  Hydrophobic surface: 386.355  Hydrophilic surface: 185.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02540877
NIH-ZINC06576706