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FDA-ZINC00538566

 MMsINC code: MMs01725195
Type: Tautomer
Formula: C18H19Cl2NO4
SMILES:   Clc1c(cccc1Cl)C1C(C(OCC)=O)C(=NC(=C)C1C(OC)=O)C
InChI:   InChI=1/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,13-15H,2,5H2,1,3-4H3/t13-,14+,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.259 g/mol  logS: -4.56366  SlogP: 4.0337  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.280097  Sterimol/B1: 2.4023  Sterimol/B2: 5.33417  Sterimol/B3: 6.68999
  Sterimol/B4: 6.75105  Sterimol/L: 14.892 
 
 Surface and Volume Properties
  Accessible surface: 578.224  Positive charged surface: 352.123  Negative charged surface: 226.101  Volume: 334.875
  Hydrophobic surface: 490.331  Hydrophilic surface: 87.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs01725194
FDA-ZINC00538566