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PUBCHEM-ZINC05931186

 MMsINC code: MMs03449733
Type: Neutral
Formula: C11H9NO3
SMILES:   Oc1c2nc(ccc2ccc1C(O)=O)C
InChI:   InChI=1/C11H9NO3/c1-6-2-3-7-4-5-8(11(14)15)10(13)9(7)12-6/h2-5,13H,1H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.197 g/mol  logS: -1.89426  SlogP: 1.94702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112609  Sterimol/B1: 2.20496  Sterimol/B2: 2.51782  Sterimol/B3: 2.83386
  Sterimol/B4: 5.66412  Sterimol/L: 12.8408 
 
 Surface and Volume Properties
  Accessible surface: 392.745  Positive charged surface: 233.513  Negative charged surface: 153.64  Volume: 183.875
  Hydrophobic surface: 247.002  Hydrophilic surface: 145.743
 
 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


MMs03449734
PUBCHEM-ZINC05931186