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ASINEX-ZINC01808382

 MMsINC code: MMs00258203
Type: Neutral
Formula: C23H24ClNO3
SMILES:   Clc1ccc(cc1)C1=COc2c(ccc(O)c2CN2CCCCC2CC)C1=O
InChI:   InChI=1/C23H24ClNO3/c1-2-17-5-3-4-12-25(17)13-19-21(26)11-10-18-22(27)20(14-28-23(18)19)15-6-8-16(24)9-7-15/h6-11,14,17,26H,2-5,12-13H2,1H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.902 g/mol  logS: -5.7862  SlogP: 5.6927  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.109742  Sterimol/B1: 2.27536  Sterimol/B2: 2.40179  Sterimol/B3: 5.47145
  Sterimol/B4: 9.62405  Sterimol/L: 17.6124 
 
 Surface and Volume Properties
  Accessible surface: 651.018  Positive charged surface: 389.785  Negative charged surface: 261.233  Volume: 379.75
  Hydrophobic surface: 556.161  Hydrophilic surface: 94.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00258204
ASINEX-ZINC01808382