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IBS-ZINC04888707

 MMsINC code: MMs01904861
Type: Neutral
Formula: C23H22FNO5
SMILES:   Fc1ccc(cc1)C1N(CC2OCCC2)C(=O)C(O)=C1C(=O)c1ccc(OC)cc1
InChI:   InChI=1/C23H22FNO5/c1-29-17-10-6-15(7-11-17)21(26)19-20(14-4-8-16(24)9-5-14)25(23(28)22(19)27)13-18-3-2-12-30-18/h4-11,18,20,27H,2-3,12-13H2,1H3/t18-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.98 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: 0.21413  Sterimol/B1: 2.3668  Sterimol/B2: 3.18057  Sterimol/B3: 7.14912
  Sterimol/B4: 10.3915  Sterimol/L: 14.9395 
 
 Surface and Volume Properties
  Accessible surface: 667.788  Positive charged surface: 423.997  Negative charged surface: 243.791  Volume: 379.125
  Hydrophobic surface: 553.751  Hydrophilic surface: 114.037
 
 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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Ions/Tautomers related molecules


MMs01904862
IBS-ZINC04888707


MMs01904863
IBS-ZINC04888707


MMs01904864
IBS-ZINC04888707