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PUBCHEM-ZINC06793891

 MMsINC code: MMs03861887
Type: Neutral
Formula: C20H18N2O5
SMILES:   O(C)c1cc(ccc1OC)\C=C/1\N=C(N(CC(O)=O)C\1=O)c1ccccc1
InChI:   InChI=1/C20H18N2O5/c1-26-16-9-8-13(11-17(16)27-2)10-15-20(25)22(12-18(23)24)19(21-15)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,23,24)/b15-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.373 g/mol  logS: -4.49181  SlogP: 2.4183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296631  Sterimol/B1: 2.58454  Sterimol/B2: 3.26824  Sterimol/B3: 3.88949
  Sterimol/B4: 7.48158  Sterimol/L: 17.3905 
 
 Surface and Volume Properties
  Accessible surface: 621.258  Positive charged surface: 412.577  Negative charged surface: 208.681  Volume: 335.125
  Hydrophobic surface: 472.802  Hydrophilic surface: 148.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs03861888
PUBCHEM-ZINC06793891