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PUBCHEM-ZINC06303445

 MMsINC code: MMs03668301
Type: Tautomer
Formula: C22H28N2O6
SMILES:   o1nc(c2c1CCCC2=O)CC\C(=N\CCCCCC(O)=O)\C1C(=O)CCCC1=O
InChI:   InChI=1/C22H28N2O6/c25-16-6-4-7-17(26)21(16)14(23-13-3-1-2-10-20(28)29)11-12-15-22-18(27)8-5-9-19(22)30-24-15/h21H,1-13H2,(H,28,29)/b23-14-

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Potential Energy
Epot(MMFF94)=71.1195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.474 g/mol  logS: -2.26931  SlogP: 3.15044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530303  Sterimol/B1: 3.51447  Sterimol/B2: 3.94256  Sterimol/B3: 4.24013
  Sterimol/B4: 7.97139  Sterimol/L: 19.4115 
 
 Surface and Volume Properties
  Accessible surface: 688.009  Positive charged surface: 454.953  Negative charged surface: 233.055  Volume: 389.75
  Hydrophobic surface: 479.454  Hydrophilic surface: 208.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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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Parent related molecule:


MMs03668300
PUBCHEM-ZINC06303445