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OTAVA-ZINC01156746

 MMsINC code: MMs02559249
Type: Ionized
Formula: C19H14F3N2O5-
SMILES:   FC(F)(F)C1(O)NC(=O)NC(C1C(=O)c1ccccc1)c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C19H15F3N2O5/c20-19(21,22)18(29)13(15(25)11-4-2-1-3-5-11)14(23-17(28)24-18)10-6-8-12(9-7-10)16(26)27/h1-9,13-14,29H,(H,26,27)(H2,23,24,28)/p-1/t13-,14-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.324 g/mol  logS: -4.54306  SlogP: 1.6694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215645  Sterimol/B1: 2.34116  Sterimol/B2: 3.49756  Sterimol/B3: 4.01895
  Sterimol/B4: 8.44938  Sterimol/L: 13.901 
 
 Surface and Volume Properties
  Accessible surface: 562.672  Positive charged surface: 249.78  Negative charged surface: 312.891  Volume: 330.125
  Hydrophobic surface: 267.32  Hydrophilic surface: 295.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs02559248
OTAVA-ZINC01156746