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PUBCHEM-ZINC06453758

 MMsINC code: MMs03742134
Type: Neutral
Formula: C22H26ClNO5
SMILES:   Clc1cc(ccc1)C(N1CCCCC1C(O)=O)c1cc(OC)c(OC)c(OC)c1
InChI:   InChI=1/C22H26ClNO5/c1-27-18-12-15(13-19(28-2)21(18)29-3)20(14-7-6-8-16(23)11-14)24-10-5-4-9-17(24)22(25)26/h6-8,11-13,17,20H,4-5,9-10H2,1-3H3,(H,25,26)/t17-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.77 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.905 g/mol  logS: -4.65965  SlogP: 4.4898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.397772  Sterimol/B1: 2.1001  Sterimol/B2: 5.3206  Sterimol/B3: 6.56989
  Sterimol/B4: 8.95839  Sterimol/L: 14.0871 
 
 Surface and Volume Properties
  Accessible surface: 644.965  Positive charged surface: 460.104  Negative charged surface: 184.861  Volume: 390.125
  Hydrophobic surface: 569.396  Hydrophilic surface: 75.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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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Ions/Tautomers related molecules: no related molecules available.