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PUBCHEM-ZINC06487262

 MMsINC code: MMs03762090
Type: Ionized
Formula: C18H24ClFNO2+
SMILES:   Clc1ccc(cc1)C1CC2[NH+](C(CC2)C1C(OC(CF)C)=O)C
InChI:   InChI=1/C18H23ClFNO2/c1-11(10-20)23-18(22)17-15(12-3-5-13(19)6-4-12)9-14-7-8-16(17)21(14)2/h3-6,11,14-17H,7-10H2,1-2H3/p+1/t11-,14+,15+,16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.846 g/mol  logS: -3.6208  SlogP: 2.3904  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.217185  Sterimol/B1: 3.02944  Sterimol/B2: 4.41874  Sterimol/B3: 4.73331
  Sterimol/B4: 7.80479  Sterimol/L: 12.7491 
 
 Surface and Volume Properties
  Accessible surface: 546.597  Positive charged surface: 360.317  Negative charged surface: 186.281  Volume: 325.625
  Hydrophobic surface: 446.466  Hydrophilic surface: 100.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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:


MMs03762089
PUBCHEM-ZINC06487262