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IBS-ZINC03985118

 MMsINC code: MMs01873270
Type: Neutral
Formula: C20H20N2O5
SMILES:   O1CCCOc2c1cc(Oc1c(n[nH]c1C)-c1ccc(OC)cc1O)cc2
InChI:   InChI=1/C20H20N2O5/c1-12-20(19(22-21-12)15-6-4-13(24-2)10-16(15)23)27-14-5-7-17-18(11-14)26-9-3-8-25-17/h4-7,10-11,23H,3,8-9H2,1-2H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.389 g/mol  logS: -4.452  SlogP: 4.05292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124347  Sterimol/B1: 2.30115  Sterimol/B2: 2.9785  Sterimol/B3: 4.83856
  Sterimol/B4: 12.1599  Sterimol/L: 14.3155 
 
 Surface and Volume Properties
  Accessible surface: 609.63  Positive charged surface: 442.546  Negative charged surface: 167.084  Volume: 339.125
  Hydrophobic surface: 478.47  Hydrophilic surface: 131.16
 
 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.