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COMGENEX-ZINC00325059

 MMsINC code: MMs01123080
Type: Tautomer
Formula: C10H7ClN2O3
SMILES:   Clc1cc(ccc1)-c1onc(n1)CC(O)=O
InChI:   InChI=1/C10H7ClN2O3/c11-7-3-1-2-6(4-7)10-12-8(13-16-10)5-9(14)15/h1-4H,5H2,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.1267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.63 g/mol  logS: -3.94889  SlogP: 2.01707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415895  Sterimol/B1: 2.84714  Sterimol/B2: 3.03168  Sterimol/B3: 3.17833
  Sterimol/B4: 6.01008  Sterimol/L: 13.836 
 
 Surface and Volume Properties
  Accessible surface: 426.214  Positive charged surface: 194.541  Negative charged surface: 231.673  Volume: 196
  Hydrophobic surface: 276.447  Hydrophilic surface: 149.767
 
 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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Parent related molecule:


MMs01123079
COMGENEX-ZINC00325059