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CHEMBLOCK-ZINC01438382

 MMsINC code: MMs00525644
Type: Tautomer
Formula: C24H19FN2O4
SMILES:   Fc1ccc(cc1)C(=O)C1C(N(Cc2cccnc2)C(=O)C1=O)c1ccccc1OC
InChI:   InChI=1/C24H19FN2O4/c1-31-19-7-3-2-6-18(19)21-20(22(28)16-8-10-17(25)11-9-16)23(29)24(30)27(21)14-15-5-4-12-26-13-15/h2-13,20-21H,14H2,1H3/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.424 g/mol  logS: -4.61606  SlogP: 3.7429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235641  Sterimol/B1: 2.41831  Sterimol/B2: 3.92573  Sterimol/B3: 6.7457
  Sterimol/B4: 8.22142  Sterimol/L: 15.9193 
 
 Surface and Volume Properties
  Accessible surface: 612.874  Positive charged surface: 364.458  Negative charged surface: 248.416  Volume: 378
  Hydrophobic surface: 495.823  Hydrophilic surface: 117.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00525642
CHEMBLOCK-ZINC01438382