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PUBCHEM-ZINC05161690

 MMsINC code: MMs03217142
Type: Neutral
Formula: C8H9NO3
SMILES:   Oc1cc(ccc1N)CC(O)=O
InChI:   InChI=1/C8H9NO3/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,10H,4,9H2,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.164 g/mol  logS: -0.77468  SlogP: 0.60147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800866  Sterimol/B1: 2.49499  Sterimol/B2: 2.58918  Sterimol/B3: 3.71897
  Sterimol/B4: 5.1605  Sterimol/L: 11.3846 
 
 Surface and Volume Properties
  Accessible surface: 351.877  Positive charged surface: 231.968  Negative charged surface: 119.909  Volume: 151.375
  Hydrophobic surface: 151.904  Hydrophilic surface: 199.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03217143
PUBCHEM-ZINC05161690