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CHEMBRIDGE-ZINC04003886

 MMsINC code: MMs00758405
Type: Tautomer
Formula: C18H15NO3
SMILES:   O(C)c1cc(ccc1O)\C=C/c1nc2c(cc1)cccc2O
InChI:   InChI=1/C18H15NO3/c1-22-17-11-12(6-10-15(17)20)5-8-14-9-7-13-3-2-4-16(21)18(13)19-14/h2-11,20-21H,1H3/b8-5-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.322 g/mol  logS: -3.7001  SlogP: 3.825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181375  Sterimol/B1: 3.25144  Sterimol/B2: 4.10014  Sterimol/B3: 5.17307
  Sterimol/B4: 6.19338  Sterimol/L: 13.6978 
 
 Surface and Volume Properties
  Accessible surface: 512.984  Positive charged surface: 336.795  Negative charged surface: 173.802  Volume: 281
  Hydrophobic surface: 403.071  Hydrophilic surface: 109.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00758404
CHEMBRIDGE-ZINC04003886