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ENAMINE-ZINC03320096

 MMsINC code: MMs01369717
Type: Neutral
Formula: C17H21ClFNO3
SMILES:   Clc1cc(F)ccc1C(OCC(=O)NC1CCCC(C)C1C)=O
InChI:   InChI=1/C17H21ClFNO3/c1-10-4-3-5-15(11(10)2)20-16(21)9-23-17(22)13-7-6-12(19)8-14(13)18/h6-8,10-11,15H,3-5,9H2,1-2H3,(H,20,21)/t10-,11-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.81 g/mol  logS: -5.15658  SlogP: 3.5768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372867  Sterimol/B1: 2.40716  Sterimol/B2: 4.24288  Sterimol/B3: 4.64933
  Sterimol/B4: 4.71325  Sterimol/L: 18.3155 
 
 Surface and Volume Properties
  Accessible surface: 583.062  Positive charged surface: 342.225  Negative charged surface: 240.836  Volume: 310.375
  Hydrophobic surface: 480.257  Hydrophilic surface: 102.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.