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CHEMBLOCK-ZINC04761381

 MMsINC code: MMs00577696
Type: Neutral
Formula: C22H26ClNO2
SMILES:   Clc1ccc(OCC(=O)NCC(C2CCCCC2)c2ccccc2)cc1
InChI:   InChI=1/C22H26ClNO2/c23-19-11-13-20(14-12-19)26-16-22(25)24-15-21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1,3-4,7-8,11-14,18,21H,2,5-6,9-10,15-16H2,(H,24,25)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.908 g/mol  logS: -6.84732  SlogP: 5.1991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057431  Sterimol/B1: 2.52841  Sterimol/B2: 3.50956  Sterimol/B3: 4.17148
  Sterimol/B4: 9.13384  Sterimol/L: 19.9598 
 
 Surface and Volume Properties
  Accessible surface: 667.67  Positive charged surface: 400.031  Negative charged surface: 267.64  Volume: 371.125
  Hydrophobic surface: 616.077  Hydrophilic surface: 51.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.