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CHEMBRIDGE-ZINC02355856

 MMsINC code: MMs00708083
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)=97.719 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: 0.0604644  Sterimol/B1: 3.15252  Sterimol/B2: 4.94665  Sterimol/B3: 5.77569
  Sterimol/B4: 6.54177  Sterimol/L: 15.7278 
 
 Surface and Volume Properties
  Accessible surface: 643.078  Positive charged surface: 321.781  Negative charged surface: 321.297  Volume: 351.875
  Hydrophobic surface: 404.598  Hydrophilic surface: 238.48
 
 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


MMs00708084
CHEMBRIDGE-ZINC02355856