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ENAMINE-ZINC00087153

 MMsINC code: MMs01223516
Type: Ionized
Formula: C14H20FN2O2+
SMILES:   Fc1ccc(NC(=O)C[NH+]2CC(OC(C2)C)C)cc1
InChI:   InChI=1/C14H19FN2O2/c1-10-7-17(8-11(2)19-10)9-14(18)16-13-5-3-12(15)4-6-13/h3-6,10-11H,7-9H2,1-2H3,(H,16,18)/p+1/t10-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.324 g/mol  logS: -2.70135  SlogP: 0.4563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551791  Sterimol/B1: 2.39995  Sterimol/B2: 2.53075  Sterimol/B3: 4.26255
  Sterimol/B4: 5.71717  Sterimol/L: 16.4468 
 
 Surface and Volume Properties
  Accessible surface: 513.913  Positive charged surface: 347.853  Negative charged surface: 166.06  Volume: 262.5
  Hydrophobic surface: 412.387  Hydrophilic surface: 101.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01223515
ENAMINE-ZINC00087153