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IBS-ZINC04888707

 MMsINC code: MMs01904863
Type: Tautomer
Formula: C23H22FNO5
SMILES:   Fc1ccc(cc1)C\1N(CC2OCCC2)C(=O)C(=O)/C/1=C(/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/h4-11,18,20,26H,2-3,12-13H2,1H3/b21-19-/t18-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.429 g/mol  logS: -4.90298  SlogP: 3.5305  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.197618  Sterimol/B1: 2.68402  Sterimol/B2: 2.97949  Sterimol/B3: 7.17492
  Sterimol/B4: 7.46064  Sterimol/L: 16.3705 
 
 Surface and Volume Properties
  Accessible surface: 632.53  Positive charged surface: 410.056  Negative charged surface: 222.474  Volume: 375.25
  Hydrophobic surface: 512.877  Hydrophilic surface: 119.653
 
 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:


MMs01904861
IBS-ZINC04888707