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PUBCHEM-ZINC00004745

 MMsINC code: MMs02625932
Type: Neutral
Formula: C11H8ClNO4
SMILES:   Clc1cc2[nH]c(C(O)=O)c(c2cc1)CC(O)=O
InChI:   InChI=1/C11H8ClNO4/c12-5-1-2-6-7(4-9(14)15)10(11(16)17)13-8(6)3-5/h1-3,13H,4H2,(H,14,15)(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.7535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.641 g/mol  logS: -2.56226  SlogP: 2.14657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678602  Sterimol/B1: 2.6519  Sterimol/B2: 3.32808  Sterimol/B3: 3.54131
  Sterimol/B4: 6.16369  Sterimol/L: 12.2112 
 
 Surface and Volume Properties
  Accessible surface: 420.77  Positive charged surface: 198.979  Negative charged surface: 217.606  Volume: 204.25
  Hydrophobic surface: 221.605  Hydrophilic surface: 199.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02625933
PUBCHEM-ZINC00004745