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NIH-ZINC01813679

 MMsINC code: MMs02523636
Type: Ionized
Formula: C22H23ClFN2O4+
SMILES:   Clc1cc(ccc1OC)C(=O)C=1C(N(CC[NH+](C)C)C(=O)C=1O)c1ccc(F)cc1
InChI:   InChI=1/C22H22ClFN2O4/c1-25(2)10-11-26-19(13-4-7-15(24)8-5-13)18(21(28)22(26)29)20(27)14-6-9-17(30-3)16(23)12-14/h4-9,12,19,28H,10-11H2,1-3H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.887 g/mol  logS: -4.81575  SlogP: 2.306  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.26098  Sterimol/B1: 3.4331  Sterimol/B2: 4.22675  Sterimol/B3: 7.74198
  Sterimol/B4: 7.75739  Sterimol/L: 16.1437 
 
 Surface and Volume Properties
  Accessible surface: 688.776  Positive charged surface: 443.311  Negative charged surface: 245.464  Volume: 396.125
  Hydrophobic surface: 518.61  Hydrophilic surface: 170.166
 
 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:


MMs02523631
NIH-ZINC01813679