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PUBCHEM-ZINC05933879

 MMsINC code: MMs03451747
Type: Neutral
Formula: C13H11NO3
SMILES:   Oc1ccccc1Nc1ccccc1C(O)=O
InChI:   InChI=1/C13H11NO3/c15-12-8-4-3-7-11(12)14-10-6-2-1-5-9(10)13(16)17/h1-8,14-15H,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.235 g/mol  logS: -2.61265  SlogP: 2.834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226539  Sterimol/B1: 3.55981  Sterimol/B2: 3.98358  Sterimol/B3: 4.41038
  Sterimol/B4: 5.74996  Sterimol/L: 12.2939 
 
 Surface and Volume Properties
  Accessible surface: 426.442  Positive charged surface: 252.547  Negative charged surface: 173.895  Volume: 213.375
  Hydrophobic surface: 295.505  Hydrophilic surface: 130.937
 
 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


MMs03451748
PUBCHEM-ZINC05933879