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IBS-ZINC02355855

 MMsINC code: MMs01841802
Type: Neutral
Formula: C20H15ClN2O6
SMILES:   Clc1cc(N2C(=O)\C(=C\c3ccc(OC(C(O)=O)C)cc3)\C(=O)NC2=O)ccc1
InChI:   InChI=1/C20H15ClN2O6/c1-11(19(26)27)29-15-7-5-12(6-8-15)9-16-17(24)22-20(28)23(18(16)25)14-4-2-3-13(21)10-14/h2-11H,1H3,(H,26,27)(H,22,24,28)/b16-9+/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.801 g/mol  logS: -5.63669  SlogP: 2.8583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585602  Sterimol/B1: 3.66443  Sterimol/B2: 3.7684  Sterimol/B3: 4.97314
  Sterimol/B4: 5.17907  Sterimol/L: 19.8255 
 
 Surface and Volume Properties
  Accessible surface: 642.614  Positive charged surface: 319.07  Negative charged surface: 323.544  Volume: 350
  Hydrophobic surface: 402.899  Hydrophilic surface: 239.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs01841803
IBS-ZINC02355855