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CHEMBRIDGE-ZINC04769916

 MMsINC code: MMs00786340
Type: Neutral
Formula: C21H21FN2O4
SMILES:   Fc1ccccc1\C=C(/NC(=O)c1ccccc1)\C(=O)NC(C(C)C)C(O)=O
InChI:   InChI=1/C21H21FN2O4/c1-13(2)18(21(27)28)24-20(26)17(12-15-10-6-7-11-16(15)22)23-19(25)14-8-4-3-5-9-14/h3-13,18H,1-2H3,(H,23,25)(H,24,26)(H,27,28)/b17-12+/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.407 g/mol  logS: -5.06442  SlogP: 2.822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0965666  Sterimol/B1: 2.59714  Sterimol/B2: 2.77862  Sterimol/B3: 4.91198
  Sterimol/B4: 7.84329  Sterimol/L: 16.4144 
 
 Surface and Volume Properties
  Accessible surface: 603.254  Positive charged surface: 338.778  Negative charged surface: 264.476  Volume: 355.625
  Hydrophobic surface: 462.325  Hydrophilic surface: 140.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00786341
CHEMBRIDGE-ZINC04769916