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ASINEX-ZINC04866024

 MMsINC code: MMs00389606
Type: Neutral
Formula: C11H8ClNO4
SMILES:   Clc1ccc(N2C(=O)CCC2=O)cc1C(O)=O
InChI:   InChI=1/C11H8ClNO4/c12-8-2-1-6(5-7(8)11(16)17)13-9(14)3-4-10(13)15/h1-2,5H,3-4H2,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.641 g/mol  logS: -2.48466  SlogP: 1.6916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814203  Sterimol/B1: 2.86023  Sterimol/B2: 3.48079  Sterimol/B3: 3.90635
  Sterimol/B4: 6.25096  Sterimol/L: 12.1748 
 
 Surface and Volume Properties
  Accessible surface: 422.321  Positive charged surface: 209.479  Negative charged surface: 212.841  Volume: 205
  Hydrophobic surface: 256.633  Hydrophilic surface: 165.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00389607
ASINEX-ZINC04866024