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PUBCHEM-ZINC04655223

 MMsINC code: MMs03147579
Type: Neutral
Formula: C6H7NO2
SMILES:   Oc1ccc(O)cc1N
InChI:   InChI=1/C6H7NO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H,7H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.0323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.127 g/mol  logS: -0.38186  SlogP: 0.68  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166144  Sterimol/B1: 2.20189  Sterimol/B2: 2.29719  Sterimol/B3: 3.12923
  Sterimol/B4: 4.7418  Sterimol/L: 8.71362 
 
 Surface and Volume Properties
  Accessible surface: 290.539  Positive charged surface: 187.769  Negative charged surface: 102.77  Volume: 116.5
  Hydrophobic surface: 136.455  Hydrophilic surface: 154.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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: no related molecules available.