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COMBIBLOCK-ZINC00334926

 MMsINC code: MMs01120252
Type: Neutral
Formula: C6H5NO3
SMILES:   Oc1ccc(nc1)C(O)=O
InChI:   InChI=1/C6H5NO3/c8-4-1-2-5(6(9)10)7-3-4/h1-3,8H,(H,9,10)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.11 g/mol  logS: 0.11289  SlogP: 0.4854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00778611  Sterimol/B1: 2.13983  Sterimol/B2: 2.17045  Sterimol/B3: 2.54137
  Sterimol/B4: 4.85977  Sterimol/L: 10.3251 
 
 Surface and Volume Properties
  Accessible surface: 295.411  Positive charged surface: 179.824  Negative charged surface: 115.587  Volume: 118.5
  Hydrophobic surface: 126.223  Hydrophilic surface: 169.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01120253
COMBIBLOCK-ZINC00334926