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NCID-ZINC01725683

 MMsINC code: MMs02349488
Type: Neutral
Formula: C22H19F6NO
SMILES:   FC(F)(F)c1cc2c(cc1)c(cc1c2cc(cc1)C(F)(F)F)C(O)C1NCCCC1
InChI:   InChI=1/C22H19F6NO/c23-21(24,25)13-5-4-12-9-18(20(30)19-3-1-2-8-29-19)15-7-6-14(22(26,27)28)11-17(15)16(12)10-13/h4-7,9-11,19-20,29-30H,1-3,8H2/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.388 g/mol  logS: -7.54585  SlogP: 6.9246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972399  Sterimol/B1: 2.46113  Sterimol/B2: 3.74284  Sterimol/B3: 4.06158
  Sterimol/B4: 9.77263  Sterimol/L: 15.6194 
 
 Surface and Volume Properties
  Accessible surface: 610.5  Positive charged surface: 260.879  Negative charged surface: 329.577  Volume: 350.5
  Hydrophobic surface: 366.738  Hydrophilic surface: 243.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02349489
NCID-ZINC01725683