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CHEMBLOCK-ZINC04626330

 MMsINC code: MMs00566309
Type: Neutral
Formula: C21H20N2O5
SMILES:   O1c2[nH]nc(c2C(CC1=O)c1cccc(OC)c1OC)-c1ccc(OC)cc1
InChI:   InChI=1/C21H20N2O5/c1-25-13-9-7-12(8-10-13)19-18-15(11-17(24)28-21(18)23-22-19)14-5-4-6-16(26-2)20(14)27-3/h4-10,15H,11H2,1-3H3,(H,22,23)/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.4 g/mol  logS: -5.14465  SlogP: 3.5435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.25101  Sterimol/B1: 3.27457  Sterimol/B2: 3.92067  Sterimol/B3: 6.22333
  Sterimol/B4: 6.50491  Sterimol/L: 13.9778 
 
 Surface and Volume Properties
  Accessible surface: 558.183  Positive charged surface: 380.85  Negative charged surface: 177.333  Volume: 347.375
  Hydrophobic surface: 420.179  Hydrophilic surface: 138.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.