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PUBCHEM-ZINC03725022

 MMsINC code: MMs03057653
Type: Ionized
Formula: C20H23ClF3N2O2+
SMILES:   Clc1ccc(cc1C(F)(F)F)C([NH+]1CCNCC1)c1cccc(OC)c1OC
InChI:   InChI=1/C20H22ClF3N2O2/c1-27-17-5-3-4-14(19(17)28-2)18(26-10-8-25-9-11-26)13-6-7-16(21)15(12-13)20(22,23)24/h3-7,12,18,25H,8-11H2,1-2H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.863 g/mol  logS: -4.80722  SlogP: 3.3605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.25466  Sterimol/B1: 3.70068  Sterimol/B2: 5.00577  Sterimol/B3: 6.55833
  Sterimol/B4: 6.78693  Sterimol/L: 13.6416 
 
 Surface and Volume Properties
  Accessible surface: 628.385  Positive charged surface: 404.745  Negative charged surface: 223.64  Volume: 370
  Hydrophobic surface: 491.686  Hydrophilic surface: 136.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs03057652
PUBCHEM-ZINC03725022