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IBS-ZINC03984097

 MMsINC code: MMs01872649
Type: Neutral
Formula: C20H20N2O4
SMILES:   O1CCOc2c1cc(cc2)-c1c[nH]nc1-c1cc(CCC)c(O)cc1O
InChI:   InChI=1/C20H20N2O4/c1-2-3-13-8-14(17(24)10-16(13)23)20-15(11-21-22-20)12-4-5-18-19(9-12)26-7-6-25-18/h4-5,8-11,23-24H,2-3,6-7H2,1H3,(H,21,22)

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Potential Energy
Epot(MMFF94)=94.0099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.39 g/mol  logS: -5.35909  SlogP: 3.87857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121893  Sterimol/B1: 2.17367  Sterimol/B2: 2.77887  Sterimol/B3: 4.85105
  Sterimol/B4: 11.2149  Sterimol/L: 13.814 
 
 Surface and Volume Properties
  Accessible surface: 577.601  Positive charged surface: 397.773  Negative charged surface: 179.828  Volume: 331.25
  Hydrophobic surface: 375.827  Hydrophilic surface: 201.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.