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NCID-ZINC01721304

 MMsINC code: MMs02346167
Type: Neutral
Formula: C8H9NO3
SMILES:   O(C)c1ccc(nc1C)C(O)=O
InChI:   InChI=1/C8H9NO3/c1-5-7(12-2)4-3-6(9-5)8(10)11/h3-4H,1-2H3,(H,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.164 g/mol  logS: -0.61283  SlogP: 1.09682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247963  Sterimol/B1: 2.12076  Sterimol/B2: 2.37618  Sterimol/B3: 2.51211
  Sterimol/B4: 6.48696  Sterimol/L: 11.9745 
 
 Surface and Volume Properties
  Accessible surface: 357.078  Positive charged surface: 243.495  Negative charged surface: 113.583  Volume: 154.75
  Hydrophobic surface: 237.73  Hydrophilic surface: 119.348
 
 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


MMs02346168
NCID-ZINC01721304