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CHEMBRIDGE-ZINC04036970

 MMsINC code: MMs00760284
Type: Neutral
Formula: C21H20N2O6
SMILES:   o1c2c(cc1)c(OC)c(-c1[nH]nc(c1)-c1cc(OC)c(OC)cc1)c(O)c2OC
InChI:   InChI=1/C21H20N2O6/c1-25-15-6-5-11(9-16(15)26-2)13-10-14(23-22-13)17-18(24)21(28-4)20-12(7-8-29-20)19(17)27-3/h5-10,24H,1-4H3,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.399 g/mol  logS: -5.89618  SlogP: 4.2299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0946737  Sterimol/B1: 2.41782  Sterimol/B2: 3.80147  Sterimol/B3: 6.23284
  Sterimol/B4: 7.25965  Sterimol/L: 18.6064 
 
 Surface and Volume Properties
  Accessible surface: 657.592  Positive charged surface: 493.065  Negative charged surface: 159.957  Volume: 363.25
  Hydrophobic surface: 532.029  Hydrophilic surface: 125.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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.