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NCID-ZINC01725683

 MMsINC code: MMs02349489
Type: Ionized
Formula: C22H20F6NO+
SMILES:   FC(F)(F)c1cc2c(cc1)c(cc1c2cc(cc1)C(F)(F)F)C(O)C1[NH2+]CCCC1
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/p+1/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.396 g/mol  logS: -7.52146  SlogP: 5.8984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122623  Sterimol/B1: 2.54835  Sterimol/B2: 4.1341  Sterimol/B3: 4.50092
  Sterimol/B4: 9.82312  Sterimol/L: 15.7668 
 
 Surface and Volume Properties
  Accessible surface: 617.931  Positive charged surface: 281.554  Negative charged surface: 320.386  Volume: 358.25
  Hydrophobic surface: 358.659  Hydrophilic surface: 259.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02349488
NCID-ZINC01725683