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PEPTECH-ZINC02585873

 MMsINC code: MMs02616890
Type: Ionized
Formula: C24H18Cl2NO4-
SMILES:   Clc1cc(Cl)ccc1C(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)CC(=O)[O-]
InChI:   InChI=1/C24H19Cl2NO4/c25-14-9-10-19(21(26)11-14)22(12-23(28)29)27-24(30)31-13-20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20/h1-11,20,22H,12-13H2,(H,27,30)(H,28,29)/p-1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.4894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.317 g/mol  logS: -7.46733  SlogP: 4.8087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185725  Sterimol/B1: 3.52846  Sterimol/B2: 5.93494  Sterimol/B3: 6.9112
  Sterimol/B4: 7.70486  Sterimol/L: 16.2379 
 
 Surface and Volume Properties
  Accessible surface: 699.297  Positive charged surface: 297.315  Negative charged surface: 391.752  Volume: 402.125
  Hydrophobic surface: 582.532  Hydrophilic surface: 116.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs02616889
PEPTECH-ZINC02585873