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CHEMDIV-ZINC04563000

 MMsINC code: MMs00937123
Type: Neutral
Formula: C20H18ClFN2O3
SMILES:   Clc1cc2ncc(C(OCC)=O)c(NCc3ccc(F)cc3)c2cc1OC
InChI:   InChI=1/C20H18ClFN2O3/c1-3-27-20(25)15-11-23-17-9-16(21)18(26-2)8-14(17)19(15)24-10-12-4-6-13(22)7-5-12/h4-9,11H,3,10H2,1-2H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.826 g/mol  logS: -5.32637  SlogP: 5.0911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306038  Sterimol/B1: 2.63986  Sterimol/B2: 3.21767  Sterimol/B3: 5.86343
  Sterimol/B4: 9.04976  Sterimol/L: 15.9397 
 
 Surface and Volume Properties
  Accessible surface: 617.72  Positive charged surface: 372.949  Negative charged surface: 241.272  Volume: 349.125
  Hydrophobic surface: 532.187  Hydrophilic surface: 85.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.