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ASINEX-ZINC00274146

 MMsINC code: MMs00105456
Type: Neutral
Formula: C11H9NO3
SMILES:   Oc1cc2c(nc(cc2C(O)=O)C)cc1
InChI:   InChI=1/C11H9NO3/c1-6-4-9(11(14)15)8-5-7(13)2-3-10(8)12-6/h2-5,13H,1H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.5167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.197 g/mol  logS: -1.89426  SlogP: 1.94702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149187  Sterimol/B1: 2.05586  Sterimol/B2: 2.5026  Sterimol/B3: 3.12688
  Sterimol/B4: 7.10199  Sterimol/L: 11.4676 
 
 Surface and Volume Properties
  Accessible surface: 386.863  Positive charged surface: 227.977  Negative charged surface: 153.844  Volume: 182.25
  Hydrophobic surface: 230.591  Hydrophilic surface: 156.272
 
 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


MMs00105457
ASINEX-ZINC00274146