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PUBCHEM-ZINC05190679

 MMsINC code: MMs03222180
Type: Ionized
Formula: C22H19ClFN2O3-
SMILES:   Clc1cccc(F)c1C1Nc2c(NC3=C1C(=O)CC(C3)(C)C)cc(cc2)C(=O)[O-]
InChI:   InChI=1/C22H20ClFN2O3/c1-22(2)9-16-19(17(27)10-22)20(18-12(23)4-3-5-13(18)24)26-14-7-6-11(21(28)29)8-15(14)25-16/h3-8,20,25-26H,9-10H2,1-2H3,(H,28,29)/p-1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.856 g/mol  logS: -6.21086  SlogP: 4.16  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.19422  Sterimol/B1: 3.06432  Sterimol/B2: 5.50456  Sterimol/B3: 6.04029
  Sterimol/B4: 7.72006  Sterimol/L: 14.4225 
 
 Surface and Volume Properties
  Accessible surface: 615.276  Positive charged surface: 313.156  Negative charged surface: 302.12  Volume: 366.25
  Hydrophobic surface: 444.252  Hydrophilic surface: 171.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03222179
PUBCHEM-ZINC05190679