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PUBCHEM-ZINC05933151

 MMsINC code: MMs03451087
Type: Neutral
Formula: C18H14N2O3
SMILES:   Oc1c2nc(ccc2ccc1C(O)=O)\C=C\c1ccc(N)cc1
InChI:   InChI=1/C18H14N2O3/c19-13-6-1-11(2-7-13)3-8-14-9-4-12-5-10-15(18(22)23)17(21)16(12)20-14/h1-10,21H,19H2,(H,22,23)/b8-3+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.321 g/mol  logS: -3.70195  SlogP: 3.3912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000959191  Sterimol/B1: 2.10852  Sterimol/B2: 2.15656  Sterimol/B3: 3.35207
  Sterimol/B4: 6.65341  Sterimol/L: 17.8415 
 
 Surface and Volume Properties
  Accessible surface: 550.718  Positive charged surface: 314.273  Negative charged surface: 230.91  Volume: 286.125
  Hydrophobic surface: 341.486  Hydrophilic surface: 209.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03451088
PUBCHEM-ZINC05933151