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NANOSIN-ZINC02026823

 MMsINC code: MMs02201718
Type: Neutral
Formula: C23H20Cl2N2O3
SMILES:   Clc1cc(Cl)ccc1C(NC(=O)c1ccccc1O)C(=O)Nc1c(cccc1C)C
InChI:   InChI=1/C23H20Cl2N2O3/c1-13-6-5-7-14(2)20(13)26-23(30)21(16-11-10-15(24)12-18(16)25)27-22(29)17-8-3-4-9-19(17)28/h3-12,21,28H,1-2H3,(H,26,30)(H,27,29)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.33 g/mol  logS: -6.72291  SlogP: 5.52114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18508  Sterimol/B1: 2.22208  Sterimol/B2: 4.63815  Sterimol/B3: 6.78601
  Sterimol/B4: 8.00416  Sterimol/L: 16.4827 
 
 Surface and Volume Properties
  Accessible surface: 676.478  Positive charged surface: 321.331  Negative charged surface: 355.147  Volume: 396.375
  Hydrophobic surface: 593.441  Hydrophilic surface: 83.037
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.