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COMBIBLOCK-ZINC04362879

 MMsINC code: MMs01120405
Type: Neutral
Formula: C8H9NO3
SMILES:   O(CC)c1nccc(c1)C(O)=O
InChI:   InChI=1/C8H9NO3/c1-2-12-7-5-6(8(10)11)3-4-9-7/h3-5H,2H2,1H3,(H,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.4037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.164 g/mol  logS: -0.78499  SlogP: 1.1785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017042  Sterimol/B1: 2.37503  Sterimol/B2: 2.37508  Sterimol/B3: 3.35551
  Sterimol/B4: 5.07368  Sterimol/L: 12.9212 
 
 Surface and Volume Properties
  Accessible surface: 364.814  Positive charged surface: 251.369  Negative charged surface: 113.446  Volume: 155.25
  Hydrophobic surface: 223.059  Hydrophilic surface: 141.755
 
 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


MMs01120406
COMBIBLOCK-ZINC04362879