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PUBCHEM-ZINC06308267

 MMsINC code: MMs03669112
Type: Tautomer
Formula: C21H26N2O6
SMILES:   o1nc(c2c1CCCC2=O)CC\C(=N\CCC(O)=O)\C1C(=O)CC(CC1=O)(C)C
InChI:   InChI=1/C21H26N2O6/c1-21(2)10-15(25)19(16(26)11-21)12(22-9-8-18(27)28)6-7-13-20-14(24)4-3-5-17(20)29-23-13/h19H,3-11H2,1-2H3,(H,27,28)/b22-12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.447 g/mol  logS: -2.69444  SlogP: 2.61624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105442  Sterimol/B1: 2.92473  Sterimol/B2: 3.5131  Sterimol/B3: 5.24524
  Sterimol/B4: 8.86156  Sterimol/L: 16.5331 
 
 Surface and Volume Properties
  Accessible surface: 647.405  Positive charged surface: 401.809  Negative charged surface: 245.596  Volume: 370.5
  Hydrophobic surface: 408.148  Hydrophilic surface: 239.257
 
 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:


MMs03669111
PUBCHEM-ZINC06308267