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CHEMSTAR-ZINC04042242

 MMsINC code: MMs01088846
Type: Neutral
Formula: C22H28N2O6
SMILES:   O1C(CO)C(O)CC1Nc1ccc(cc1)-c1ccc(NC2OC(CO)C(O)C2)cc1
InChI:   InChI=1/C22H28N2O6/c25-11-19-17(27)9-21(29-19)23-15-5-1-13(2-6-15)14-3-7-16(8-4-14)24-22-10-18(28)20(12-26)30-22/h1-8,17-28H,9-12H2/t17-,18-,19-,20-,21-,22+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.474 g/mol  logS: -3.34198  SlogP: 1.1138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336346  Sterimol/B1: 3.50993  Sterimol/B2: 4.11667  Sterimol/B3: 4.33283
  Sterimol/B4: 5.6113  Sterimol/L: 21.5922 
 
 Surface and Volume Properties
  Accessible surface: 730.243  Positive charged surface: 496.147  Negative charged surface: 223.281  Volume: 389.75
  Hydrophobic surface: 494.796  Hydrophilic surface: 235.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.