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PHARMEK-ZINC01744879

 MMsINC code: MMs02621545
Type: Ionized
Formula: C23H23ClFN2O4+
SMILES:   Clc1ccc(cc1)/C(/O)=C\1/C(N(CC[NH+]2CCOCC2)C(=O)C/1=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/h1-8,20,28H,9-14H2/p+1/b21-19-/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.898 g/mol  logS: -5.05685  SlogP: 1.9114  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.142977  Sterimol/B1: 4.00786  Sterimol/B2: 4.27411  Sterimol/B3: 5.31747
  Sterimol/B4: 7.40533  Sterimol/L: 16.6858 
 
 Surface and Volume Properties
  Accessible surface: 661.448  Positive charged surface: 402.607  Negative charged surface: 258.841  Volume: 402.25
  Hydrophobic surface: 508.987  Hydrophilic surface: 152.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:


MMs02621536
PHARMEK-ZINC01744879