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PEPTECH-ZINC02385887

 MMsINC code: MMs02616340
Type: Ionized
Formula: C16H19F3NO4-
SMILES:   FC(F)(F)c1cc(ccc1)CC(NC(OC(C)(C)C)=O)CC(=O)[O-]
InChI:   InChI=1/C16H20F3NO4/c1-15(2,3)24-14(23)20-12(9-13(21)22)8-10-5-4-6-11(7-10)16(17,18)19/h4-7,12H,8-9H2,1-3H3,(H,20,23)(H,21,22)/p-1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.1364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.325 g/mol  logS: -3.84569  SlogP: 2.59267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223995  Sterimol/B1: 3.58782  Sterimol/B2: 3.85249  Sterimol/B3: 5.24063
  Sterimol/B4: 7.3553  Sterimol/L: 11.7176 
 
 Surface and Volume Properties
  Accessible surface: 537.073  Positive charged surface: 276.949  Negative charged surface: 260.124  Volume: 304.125
  Hydrophobic surface: 299.785  Hydrophilic surface: 237.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02616339
PEPTECH-ZINC02385887