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AURORAFEINCHEMIE-ZINC02524551

 MMsINC code: MMs00453774
Type: Neutral
Formula: C20H20Cl2N2O4
SMILES:   Clc1ccc(cc1)C(=O)NC(CCCCNC(=O)c1ccc(Cl)cc1)C(O)=O
InChI:   InChI=1/C20H20Cl2N2O4/c21-15-8-4-13(5-9-15)18(25)23-12-2-1-3-17(20(27)28)24-19(26)14-6-10-16(22)11-7-14/h4-11,17H,1-3,12H2,(H,23,25)(H,24,26)(H,27,28)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.296 g/mol  logS: -5.54121  SlogP: 3.7767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041845  Sterimol/B1: 2.53142  Sterimol/B2: 4.50372  Sterimol/B3: 5.11446
  Sterimol/B4: 8.26503  Sterimol/L: 20.7847 
 
 Surface and Volume Properties
  Accessible surface: 708.814  Positive charged surface: 337.759  Negative charged surface: 371.055  Volume: 374.875
  Hydrophobic surface: 550.468  Hydrophilic surface: 158.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00453775
AURORAFEINCHEMIE-ZINC02524551