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ASINEX-ZINC01557455

 MMsINC code: MMs00255268
Type: Neutral
Formula: C11H9NO3
SMILES:   o1c(nc(C(O)=O)c1C)-c1ccccc1
InChI:   InChI=1/C11H9NO3/c1-7-9(11(13)14)12-10(15-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.1502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.197 g/mol  logS: -3.32078  SlogP: 2.34822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00670679  Sterimol/B1: 2.10244  Sterimol/B2: 2.40596  Sterimol/B3: 2.512
  Sterimol/B4: 6.27884  Sterimol/L: 12.955 
 
 Surface and Volume Properties
  Accessible surface: 408.497  Positive charged surface: 228.574  Negative charged surface: 179.924  Volume: 190.25
  Hydrophobic surface: 287.971  Hydrophilic surface: 120.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00255269
ASINEX-ZINC01557455