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PUBCHEM-ZINC04127926

 MMsINC code: MMs03093278
Type: Neutral
Formula: C22H23NO7
SMILES:   O1C(c2c(ccc(OC)c2OC)C1=O)C1N(CCc2c1c(OC)c1OCOc1c2)C
InChI:   InChI=1/C22H23NO7/c1-23-8-7-11-9-14-19(29-10-28-14)21(27-4)15(11)17(23)20-16-12(22(24)30-20)5-6-13(25-2)18(16)26-3/h5-6,9,17,20H,7-8,10H2,1-4H3/t17-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=202.54 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.426 g/mol  logS: -3.84491  SlogP: 3.07277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.364057  Sterimol/B1: 2.2861  Sterimol/B2: 4.419  Sterimol/B3: 5.71111
  Sterimol/B4: 9.38273  Sterimol/L: 13.4602 
 
 Surface and Volume Properties
  Accessible surface: 580.065  Positive charged surface: 457.428  Negative charged surface: 122.637  Volume: 369
  Hydrophobic surface: 473.91  Hydrophilic surface: 106.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03093279
PUBCHEM-ZINC04127926