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OTAVA-ZINC02586331

 MMsINC code: MMs02579736
Type: Ionized
Formula: C23H23ClFN2O4+
SMILES:   Clc1ccc(cc1)/C(/O)=C/1\C(N(CC[NH+]2CCOCC2)C(=O)C\1=O)c1ccccc
1F
InChI:   InChI=1/C23H22ClFN2O4/c24-16-7-5-15(6-8-16)21(28)19-20(17-3-1-2-4-18(17)25)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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.93 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: 0.0820221  Sterimol/B1: 2.89582  Sterimol/B2: 3.38026  Sterimol/B3: 5.08845
  Sterimol/B4: 8.82805  Sterimol/L: 18.9409 
 
 Surface and Volume Properties
  Accessible surface: 697.343  Positive charged surface: 413.089  Negative charged surface: 284.254  Volume: 405.625
  Hydrophobic surface: 561.472  Hydrophilic surface: 135.871
 
 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:


MMs02579730
OTAVA-ZINC02586331