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NCID-ZINC05723792

 MMsINC code: MMs02490608
Type: Tautomer
Formula: C25H16Cl2N2O6
SMILES:   Clc1cc(ccc1Cl)C(=O)\C(=C(\O)/C(=O)Nc1ccccc1C(=O)N)\C1OC(=O)c
2c1cccc2
InChI:   InChI=1/C25H16Cl2N2O6/c26-16-10-9-12(11-17(16)27)20(30)19(22-13-5-1-2-6-14(13)25(34)35-22)21(31)24(33)29-18-8-4-3-7-15(18)23(28)32/h1-11,22,31H,(H2,28,32)(H,29,33)/b21-19+/t22-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 511.317 g/mol  logS: -7.89488  SlogP: 4.733  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.12756  Sterimol/B1: 2.53061  Sterimol/B2: 3.10851  Sterimol/B3: 6.17132
  Sterimol/B4: 11.3809  Sterimol/L: 16.1234 
 
 Surface and Volume Properties
  Accessible surface: 723.617  Positive charged surface: 323.703  Negative charged surface: 399.913  Volume: 425.5
  Hydrophobic surface: 511.252  Hydrophilic surface: 212.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs02490605
NCID-ZINC05723792