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MAYBRIDGE-ZINC04334846

 MMsINC code: MMs02167908
Type: Neutral
Formula: C23H26ClNO3
SMILES:   Clc1ccc(cc1)C1CCC(CC1)C(=O)NC(C(OCC)=O)c1ccccc1
InChI:   InChI=1/C23H26ClNO3/c1-2-28-23(27)21(18-6-4-3-5-7-18)25-22(26)19-10-8-16(9-11-19)17-12-14-20(24)15-13-17/h3-7,12-16,19,21H,2,8-11H2,1H3,(H,25,26)/t16-,19+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.918 g/mol  logS: -6.35736  SlogP: 5.1299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874838  Sterimol/B1: 3.23002  Sterimol/B2: 4.29692  Sterimol/B3: 5.62127
  Sterimol/B4: 5.87398  Sterimol/L: 17.8163 
 
 Surface and Volume Properties
  Accessible surface: 648.516  Positive charged surface: 400.651  Negative charged surface: 247.865  Volume: 387.375
  Hydrophobic surface: 572.906  Hydrophilic surface: 75.61
 
 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.