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CHEMBLOCK-ZINC04626428

 MMsINC code: MMs00566453
Type: Tautomer
Formula: C20H26FNO3
SMILES:   Fc1ccccc1C1N(CC(CCCC)CC)C(=O)C(O)=C1C(=O)C
InChI:   InChI=1/C20H26FNO3/c1-4-6-9-14(5-2)12-22-18(15-10-7-8-11-16(15)21)17(13(3)23)19(24)20(22)25/h7-8,10-11,14,18,24H,4-6,9,12H2,1-3H3/t14-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.43 g/mol  logS: -5.18867  SlogP: 4.422  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.136972  Sterimol/B1: 3.14681  Sterimol/B2: 4.71645  Sterimol/B3: 5.19815
  Sterimol/B4: 7.3538  Sterimol/L: 14.9215 
 
 Surface and Volume Properties
  Accessible surface: 606.682  Positive charged surface: 387.9  Negative charged surface: 218.783  Volume: 345.75
  Hydrophobic surface: 474.229  Hydrophilic surface: 132.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00566452
CHEMBLOCK-ZINC04626428