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PHARMEK-ZINC01744879

 MMsINC code: MMs02621537
Type: Tautomer
Formula: C23H22ClFN2O4
SMILES:   Clc1ccc(cc1)C(=O)C1C(N(CCN2CCOCC2)C(=O)C1=O)c1ccc(F)cc1
InChI:   InChI=1/C23H22ClFN2O4/c24-17-5-1-16(2-6-17)21(28)19-20(15-3-7-18(25)8-4-15)27(23(30)22(19)29)10-9-26-11-13-31-14-12-26/h1-8,19-20H,9-14H2/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.89 g/mol  logS: -4.97958  SlogP: 2.8583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0987909  Sterimol/B1: 2.86612  Sterimol/B2: 4.41757  Sterimol/B3: 5.20742
  Sterimol/B4: 6.54901  Sterimol/L: 19.2727 
 
 Surface and Volume Properties
  Accessible surface: 667.604  Positive charged surface: 366.104  Negative charged surface: 301.5  Volume: 392.75
  Hydrophobic surface: 552.032  Hydrophilic surface: 115.572
 
 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:


MMs02621536
PHARMEK-ZINC01744879