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IBS-ZINC01516451

 MMsINC code: MMs01771275
Type: Neutral
Formula: C20H18N2O5
SMILES:   O1c2c(OCC1)ccc(-c1n[nH]c(C)c1-c1cc3OCCOc3cc1)c2O
InChI:   InChI=1/C20H18N2O5/c1-11-17(12-2-4-14-16(10-12)26-7-6-24-14)18(22-21-11)13-3-5-15-20(19(13)23)27-9-8-25-15/h2-5,10,23H,6-9H2,1H3,(H,21,22)

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Potential Energy
Epot(MMFF94)=117.875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.373 g/mol  logS: -5.09312  SlogP: 3.30012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732451  Sterimol/B1: 2.69393  Sterimol/B2: 3.61431  Sterimol/B3: 3.85942
  Sterimol/B4: 9.15987  Sterimol/L: 15.5337 
 
 Surface and Volume Properties
  Accessible surface: 597.531  Positive charged surface: 445.817  Negative charged surface: 151.714  Volume: 331.125
  Hydrophobic surface: 455.266  Hydrophilic surface: 142.265
 
 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.