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ENAMINE-ZINC03318112

 MMsINC code: MMs01368354
Type: Neutral
Formula: C17H22FNO4
SMILES:   Fc1ccccc1OCC(OCC(=O)NC1CCCCC1C)=O
InChI:   InChI=1/C17H22FNO4/c1-12-6-2-4-8-14(12)19-16(20)10-23-17(21)11-22-15-9-5-3-7-13(15)18/h3,5,7,9,12,14H,2,4,6,8,10-11H2,1H3,(H,19,20)/t12-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.364 g/mol  logS: -3.98389  SlogP: 2.4426  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0296944  Sterimol/B1: 2.18366  Sterimol/B2: 2.46589  Sterimol/B3: 4.55032
  Sterimol/B4: 6.22038  Sterimol/L: 19.7751 
 
 Surface and Volume Properties
  Accessible surface: 604.892  Positive charged surface: 396.872  Negative charged surface: 208.02  Volume: 307.75
  Hydrophobic surface: 493.277  Hydrophilic surface: 111.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.