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CHEMBLOCK-ZINC04626563

 MMsINC code: MMs00566672
Type: Neutral
Formula: C20H18N2O5
SMILES:   O1c2[nH]nc(c2C(CC1=O)c1cc(OC)c(O)cc1)-c1ccc(OC)cc1
InChI:   InChI=1/C20H18N2O5/c1-25-13-6-3-11(4-7-13)19-18-14(10-17(24)27-20(18)22-21-19)12-5-8-15(23)16(9-12)26-2/h3-9,14,23H,10H2,1-2H3,(H,21,22)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=122.853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.373 g/mol  logS: -4.73232  SlogP: 3.2405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.25523  Sterimol/B1: 2.54591  Sterimol/B2: 3.67032  Sterimol/B3: 6.04441
  Sterimol/B4: 6.15335  Sterimol/L: 14.0518 
 
 Surface and Volume Properties
  Accessible surface: 537.704  Positive charged surface: 353.512  Negative charged surface: 184.191  Volume: 329
  Hydrophobic surface: 348.588  Hydrophilic surface: 189.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.