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IBS-ZINC02140134

 MMsINC code: MMs01794749
Type: Neutral
Formula: C27H25FN2O4
SMILES:   Fc1ccccc1OCc1cc(ccc1OC)C1NC(Cc2c1[nH]c1c2cccc1)C(OC)=O
InChI:   InChI=1/C27H25FN2O4/c1-32-23-12-11-16(13-17(23)15-34-24-10-6-4-8-20(24)28)25-26-19(14-22(30-25)27(31)33-2)18-7-3-5-9-21(18)29-26/h3-13,22,25,29-30H,14-15H2,1-2H3/t22-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.505 g/mol  logS: -6.09178  SlogP: 5.03317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227559  Sterimol/B1: 2.06448  Sterimol/B2: 3.65695  Sterimol/B3: 9.76859
  Sterimol/B4: 9.90763  Sterimol/L: 18.1844 
 
 Surface and Volume Properties
  Accessible surface: 771.765  Positive charged surface: 498.16  Negative charged surface: 267.6  Volume: 431.125
  Hydrophobic surface: 701.188  Hydrophilic surface: 70.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01794750
IBS-ZINC02140134