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ASINEX-ZINC01718082

 MMsINC code: MMs00255884
Type: Neutral
Formula: C10H7NO3
SMILES:   Oc1nc(cc2c1cccc2)C(O)=O
InChI:   InChI=1/C10H7NO3/c12-9-7-4-2-1-3-6(7)5-8(11-9)10(13)14/h1-5H,(H,11,12)(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.2743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.17 g/mol  logS: -2.07625  SlogP: 1.6386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00423748  Sterimol/B1: 2.12165  Sterimol/B2: 2.24581  Sterimol/B3: 2.97319
  Sterimol/B4: 5.92489  Sterimol/L: 12.0844 
 
 Surface and Volume Properties
  Accessible surface: 364.621  Positive charged surface: 188.382  Negative charged surface: 165.169  Volume: 167
  Hydrophobic surface: 188.322  Hydrophilic surface: 176.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00255885
ASINEX-ZINC01718082