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CHEMBRIDGE-ZINC04657333

 MMsINC code: MMs00774718
Type: Neutral
Formula: C18H12ClN3O5
SMILES:   Clc1ccc(N\C=C/2\C(=O)N(c3ccccc3)C(=O)NC\2=O)cc1C(O)=O
InChI:   InChI=1/C18H12ClN3O5/c19-14-7-6-10(8-12(14)17(25)26)20-9-13-15(23)21-18(27)22(16(13)24)11-4-2-1-3-5-11/h1-9,20H,(H,25,26)(H,21,23,27)/b13-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.763 g/mol  logS: -4.82231  SlogP: 2.617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321378  Sterimol/B1: 3.08732  Sterimol/B2: 3.36561  Sterimol/B3: 3.55064
  Sterimol/B4: 8.39499  Sterimol/L: 16.7193 
 
 Surface and Volume Properties
  Accessible surface: 593.748  Positive charged surface: 280.08  Negative charged surface: 313.668  Volume: 318
  Hydrophobic surface: 366.373  Hydrophilic surface: 227.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules


MMs00774719
CHEMBRIDGE-ZINC04657333