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PUBCHEM-ZINC06475311

 MMsINC code: MMs03755203
Type: Neutral
Formula: C20H17N3O5
SMILES:   O1c2cc(ccc2OC1)\C=C/1\NC(=NC\1=O)NC(Cc1ccccc1)C(O)=O
InChI:   InChI=1/C20H17N3O5/c24-18-14(9-13-6-7-16-17(10-13)28-11-27-16)21-20(23-18)22-15(19(25)26)8-12-4-2-1-3-5-12/h1-7,9-10,15H,8,11H2,(H,25,26)(H2,21,22,23,24)/b14-9-/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.372 g/mol  logS: -4.35483  SlogP: 1.52747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0840256  Sterimol/B1: 2.41198  Sterimol/B2: 3.52353  Sterimol/B3: 4.66969
  Sterimol/B4: 8.77995  Sterimol/L: 16.5532 
 
 Surface and Volume Properties
  Accessible surface: 634.185  Positive charged surface: 368.638  Negative charged surface: 265.547  Volume: 338.5
  Hydrophobic surface: 406.571  Hydrophilic surface: 227.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03755204
PUBCHEM-ZINC06475311