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PEPTECH-ZINC02386918

 MMsINC code: MMs02616480
Type: Neutral
Formula: C24H19Cl2NO4
SMILES:   Clc1cc(Cl)ccc1CC(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)C(O)=O
InChI:   InChI=1/C24H19Cl2NO4/c25-15-10-9-14(21(26)12-15)11-22(23(28)29)27-24(30)31-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-10,12,20,22H,11,13H2,(H,27,30)(H,28,29)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.325 g/mol  logS: -7.38643  SlogP: 5.52777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719423  Sterimol/B1: 3.46234  Sterimol/B2: 4.33015  Sterimol/B3: 5.00653
  Sterimol/B4: 7.84548  Sterimol/L: 16.2088 
 
 Surface and Volume Properties
  Accessible surface: 693.644  Positive charged surface: 315.833  Negative charged surface: 367.797  Volume: 402.75
  Hydrophobic surface: 570.581  Hydrophilic surface: 123.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules


MMs02616481
PEPTECH-ZINC02386918