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CHEMBLOCK-ZINC03626944

 MMsINC code: MMs00538994
Type: Neutral
Formula: C21H24ClNO4
SMILES:   Clc1ccc(cc1)C(NC(=O)COc1ccccc1C(CC)C)CC(O)=O
InChI:   InChI=1/C21H24ClNO4/c1-3-14(2)17-6-4-5-7-19(17)27-13-20(24)23-18(12-21(25)26)15-8-10-16(22)11-9-15/h4-11,14,18H,3,12-13H2,1-2H3,(H,23,24)(H,25,26)/t14-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.879 g/mol  logS: -5.69391  SlogP: 4.66  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131474  Sterimol/B1: 3.24572  Sterimol/B2: 3.2529  Sterimol/B3: 5.53346
  Sterimol/B4: 8.75893  Sterimol/L: 14.7579 
 
 Surface and Volume Properties
  Accessible surface: 687.555  Positive charged surface: 389.603  Negative charged surface: 297.952  Volume: 371.25
  Hydrophobic surface: 523.423  Hydrophilic surface: 164.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00538995
CHEMBLOCK-ZINC03626944