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PEPTECH-ZINC02575653

 MMsINC code: MMs02616792
Type: Neutral
Formula: C16H20F3NO4
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)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.333 g/mol  logS: -3.58524  SlogP: 3.92737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223258  Sterimol/B1: 2.77492  Sterimol/B2: 3.78765  Sterimol/B3: 5.47306
  Sterimol/B4: 8.09097  Sterimol/L: 13.0742 
 
 Surface and Volume Properties
  Accessible surface: 545.686  Positive charged surface: 305.394  Negative charged surface: 240.292  Volume: 303.625
  Hydrophobic surface: 289.219  Hydrophilic surface: 256.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02616793
PEPTECH-ZINC02575653