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ENAMINE-ZINC02664161

 MMsINC code: MMs01284166
Type: Ionized
Formula: C20H25FNO2+
SMILES:   Fc1ccccc1COCC(O)C[NH2+]C1CCCc2c1cccc2
InChI:   InChI=1/C20H24FNO2/c21-19-10-4-2-7-16(19)13-24-14-17(23)12-22-20-11-5-8-15-6-1-3-9-18(15)20/h1-4,6-7,9-10,17,20,22-23H,5,8,11-14H2/p+1/t17-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.423 g/mol  logS: -4.00483  SlogP: 2.70607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344892  Sterimol/B1: 2.56746  Sterimol/B2: 3.18942  Sterimol/B3: 3.78777
  Sterimol/B4: 7.31879  Sterimol/L: 18.602 
 
 Surface and Volume Properties
  Accessible surface: 619.964  Positive charged surface: 415.645  Negative charged surface: 204.319  Volume: 336
  Hydrophobic surface: 571.051  Hydrophilic surface: 48.913
 
 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:


MMs01284165
ENAMINE-ZINC02664161