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CHEMBRIDGE-ZINC04598832

 MMsINC code: MMs00772472
Type: Neutral
Formula: C20H18N2O4
SMILES:   O(CC(O\N=C(\N)/c1ccc(OC)cc1)=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C20H18N2O4/c1-24-17-9-7-15(8-10-17)20(21)22-26-19(23)13-25-18-11-6-14-4-2-3-5-16(14)12-18/h2-12H,13H2,1H3,(H2,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.68 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.374 g/mol  logS: -5.93331  SlogP: 3.0909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00208786  Sterimol/B1: 2.31023  Sterimol/B2: 2.3747  Sterimol/B3: 2.37772
  Sterimol/B4: 6.85739  Sterimol/L: 22.1961 
 
 Surface and Volume Properties
  Accessible surface: 647.836  Positive charged surface: 391.082  Negative charged surface: 244.814  Volume: 332.125
  Hydrophobic surface: 521.127  Hydrophilic surface: 126.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.