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IBS-ZINC03985066

 MMsINC code: MMs01873217
Type: Neutral
Formula: C21H22N2O4
SMILES:   O1CCOc2c1cc(cc2)-c1c[nH]nc1-c1c(cc(OC)cc1O)CCC
InChI:   InChI=1/C21H22N2O4/c1-3-4-14-9-15(25-2)11-17(24)20(14)21-16(12-22-23-21)13-5-6-18-19(10-13)27-8-7-26-18/h5-6,9-12,24H,3-4,7-8H2,1-2H3,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.58 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.417 g/mol  logS: -6.08487  SlogP: 4.18157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956622  Sterimol/B1: 3.58472  Sterimol/B2: 3.655  Sterimol/B3: 4.56678
  Sterimol/B4: 9.51826  Sterimol/L: 15.9933 
 
 Surface and Volume Properties
  Accessible surface: 616.753  Positive charged surface: 467.044  Negative charged surface: 149.709  Volume: 350.125
  Hydrophobic surface: 470.508  Hydrophilic surface: 146.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.