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PUBCHEM-ZINC06521570

 MMsINC code: MMs03779948
Type: Neutral
Formula: C22H28N2O6
SMILES:   Oc1c(cc(cc1C)C)C(NCCNC(C(O)=O)c1cc(cc(C)c1O)C)C(O)=O
InChI:   InChI=1/C22H28N2O6/c1-11-7-13(3)19(25)15(9-11)17(21(27)28)23-5-6-24-18(22(29)30)16-10-12(2)8-14(4)20(16)26/h7-10,17-18,23-26H,5-6H2,1-4H3,(H,27,28)(H,29,30)/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.474 g/mol  logS: -3.19678  SlogP: 2.65328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745213  Sterimol/B1: 1.969  Sterimol/B2: 3.48153  Sterimol/B3: 5.45903
  Sterimol/B4: 8.38003  Sterimol/L: 19.7662 
 
 Surface and Volume Properties
  Accessible surface: 726.644  Positive charged surface: 476.616  Negative charged surface: 250.029  Volume: 395.25
  Hydrophobic surface: 497.579  Hydrophilic surface: 229.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03779949
PUBCHEM-ZINC06521570