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CHEMBRIDGE-ZINC01135513

 MMsINC code: MMs00668400
Type: Tautomer
Formula: C23H22FNO5
SMILES:   Fc1ccccc1C1N(CC2OCCC2)C(=O)C(O)=C1C(=O)c1ccc(OC)cc1
InChI:   InChI=1/C23H22FNO5/c1-29-15-10-8-14(9-11-15)21(26)19-20(17-6-2-3-7-18(17)24)25(23(28)22(19)27)13-16-5-4-12-30-16/h2-3,6-11,16,20,27H,4-5,12-13H2,1H3/t16-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.429 g/mol  logS: -4.90298  SlogP: 3.6871  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.164306  Sterimol/B1: 2.22062  Sterimol/B2: 3.93902  Sterimol/B3: 6.63869
  Sterimol/B4: 7.35656  Sterimol/L: 17.0961 
 
 Surface and Volume Properties
  Accessible surface: 628.993  Positive charged surface: 417.975  Negative charged surface: 211.018  Volume: 377
  Hydrophobic surface: 512.921  Hydrophilic surface: 116.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs00668399
CHEMBRIDGE-ZINC01135513