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NCID-ZINC05723442

 MMsINC code: MMs02490105
Type: Tautomer
Formula: C24H14Cl2FNO5
SMILES:   Clc1cc(NC(=O)/C(/O)=C(/C(=O)c2ccccc2F)\C2OC(=O)c3c2cccc3)ccc
1Cl
InChI:   InChI=1/C24H14Cl2FNO5/c25-16-10-9-12(11-17(16)26)28-23(31)21(30)19(20(29)15-7-3-4-8-18(15)27)22-13-5-1-2-6-14(13)24(32)33-22/h1-11,22,30H,(H,28,31)/b21-19-/t22-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.282 g/mol  logS: -7.93774  SlogP: 5.7732  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.152089  Sterimol/B1: 2.47886  Sterimol/B2: 3.45792  Sterimol/B3: 5.02042
  Sterimol/B4: 10.0939  Sterimol/L: 17.3715 
 
 Surface and Volume Properties
  Accessible surface: 694.937  Positive charged surface: 291.918  Negative charged surface: 403.019  Volume: 400.125
  Hydrophobic surface: 568.21  Hydrophilic surface: 126.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02490104
NCID-ZINC05723442