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FDA-ZINC00057206

 MMsINC code: MMs01725064
Type: Ionized
Formula: C13H19ClNO+
SMILES:   Clc1cc(ccc1)C(=O)C([NH2+]C(C)(C)C)C
InChI:   InChI=1/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3/p+1/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.754 g/mol  logS: -3.47547  SlogP: 2.2731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141549  Sterimol/B1: 2.44526  Sterimol/B2: 3.08895  Sterimol/B3: 5.1867
  Sterimol/B4: 5.52188  Sterimol/L: 13.6243 
 
 Surface and Volume Properties
  Accessible surface: 471.217  Positive charged surface: 261.624  Negative charged surface: 209.593  Volume: 247.75
  Hydrophobic surface: 375.223  Hydrophilic surface: 95.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs01725063
FDA-ZINC00057206