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NCID-ZINC05835190

 MMsINC code: MMs02504448
Type: Neutral
Formula: C20H18N2O6
SMILES:   O1C(=O)C(NC1/C(/NC(=O)c1ccccc1)=C\c1ccccc1O)CC(O)=O
InChI:   InChI=1/C20H18N2O6/c23-16-9-5-4-8-13(16)10-14(21-18(26)12-6-2-1-3-7-12)19-22-15(11-17(24)25)20(27)28-19/h1-10,15,19,22-23H,11H2,(H,21,26)(H,24,25)/b14-10-/t15-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.372 g/mol  logS: -3.59077  SlogP: 1.4789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11454  Sterimol/B1: 2.44522  Sterimol/B2: 3.84862  Sterimol/B3: 4.47358
  Sterimol/B4: 11.1332  Sterimol/L: 15.3912 
 
 Surface and Volume Properties
  Accessible surface: 616.672  Positive charged surface: 339.091  Negative charged surface: 277.581  Volume: 342.375
  Hydrophobic surface: 390.871  Hydrophilic surface: 225.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02504449
NCID-ZINC05835190