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ASINEX-ZINC04384259

 MMsINC code: MMs00328861
Type: Neutral
Formula: C12H11NO3
SMILES:   O(C)c1c2nc(C)c(cc2ccc1)C(O)=O
InChI:   InChI=1/C12H11NO3/c1-7-9(12(14)15)6-8-4-3-5-10(16-2)11(8)13-7/h3-6H,1-2H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.224 g/mol  logS: -2.30659  SlogP: 2.25002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013656  Sterimol/B1: 2.31325  Sterimol/B2: 2.38567  Sterimol/B3: 2.50478
  Sterimol/B4: 7.11713  Sterimol/L: 12.44 
 
 Surface and Volume Properties
  Accessible surface: 413.4  Positive charged surface: 274.96  Negative charged surface: 132.878  Volume: 201.5
  Hydrophobic surface: 304.319  Hydrophilic surface: 109.081
 
 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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Ions/Tautomers related molecules


MMs00328862
ASINEX-ZINC04384259