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PUBCHEM-ZINC06379203

 MMsINC code: MMs03692462
Type: Neutral
Formula: C21H26N2O6
SMILES:   O(C)c1c(OC)cc(cc1OC)C(=O)NC(C(=O)N(Cc1ccccc1)C)CO
InChI:   InChI=1/C21H26N2O6/c1-23(12-14-8-6-5-7-9-14)21(26)16(13-24)22-20(25)15-10-17(27-2)19(29-4)18(11-15)28-3/h5-11,16,24H,12-13H2,1-4H3,(H,22,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.447 g/mol  logS: -3.31409  SlogP: 1.7281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525433  Sterimol/B1: 2.32486  Sterimol/B2: 3.14931  Sterimol/B3: 5.21602
  Sterimol/B4: 8.46102  Sterimol/L: 18.9194 
 
 Surface and Volume Properties
  Accessible surface: 698.789  Positive charged surface: 538.32  Negative charged surface: 160.469  Volume: 385.375
  Hydrophobic surface: 575.739  Hydrophilic surface: 123.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.