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CHEMDIV-ZINC06826557

MMsINC code: MMs01044941

Type: Neutral
Formula: C22H23NO7
SMILES:   O1c2c(cccc2)C(O)=C(NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)C1=O
InChI:   InChI=1/C22H23NO7/c1-4-27-16-11-13(12-17(28-5-2)20(16)29-6-3)21(25)23-18-19(24)14-9-7-8-10-15(14)30-22(18)26/h7-12,24H,4-6H2,1-3H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=146.89 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.426 g/mol  logS: -5.58387  SlogP: 3.4583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415256  Sterimol/B1: 2.50232  Sterimol/B2: 2.85755  Sterimol/B3: 4.63433
  Sterimol/B4: 11.6281  Sterimol/L: 19.4909 
 
 Surface and Volume Properties
  Accessible surface: 707.721  Positive charged surface: 464.609  Negative charged surface: 243.111  Volume: 382
  Hydrophobic surface: 509.872  Hydrophilic surface: 197.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.