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NCID-ZINC01617453

 MMsINC code: MMs02266619
Type: Tautomer
Formula: C17H10Cl2N2O4
SMILES:   Clc1ccc(N2C(=O)C(C(=O)Nc3ccc(Cl)cc3)=C(O)C2=O)cc1
InChI:   InChI=1/C17H10Cl2N2O4/c18-9-1-5-11(6-2-9)20-15(23)13-14(22)17(25)21(16(13)24)12-7-3-10(19)4-8-12/h1-8,22H,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.183 g/mol  logS: -5.67163  SlogP: 3.3174  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.012171  Sterimol/B1: 2.18417  Sterimol/B2: 3.31248  Sterimol/B3: 5.05213
  Sterimol/B4: 5.28579  Sterimol/L: 19.246 
 
 Surface and Volume Properties
  Accessible surface: 571.375  Positive charged surface: 238.816  Negative charged surface: 332.559  Volume: 303
  Hydrophobic surface: 430.708  Hydrophilic surface: 140.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs02266618
NCID-ZINC01617453