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PUBCHEM-ZINC06308605

 MMsINC code: MMs03669293
Type: Tautomer
Formula: C21H26N2O6
SMILES:   o1nc(c2c1CC(CC2=O)(C)C)CCC(=O)C1/C(=N/CCC(O)=O)/CCCC1=O
InChI:   InChI=1/C21H26N2O6/c1-21(2)10-16(26)20-13(23-29-17(20)11-21)6-7-15(25)19-12(4-3-5-14(19)24)22-9-8-18(27)28/h19H,3-11H2,1-2H3,(H,27,28)/b22-12+/t19-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.447 g/mol  logS: -2.69444  SlogP: 2.61624  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0423877  Sterimol/B1: 3.55619  Sterimol/B2: 3.68601  Sterimol/B3: 5.3275
  Sterimol/B4: 5.4176  Sterimol/L: 19.392 
 
 Surface and Volume Properties
  Accessible surface: 675.19  Positive charged surface: 423.615  Negative charged surface: 251.574  Volume: 373.125
  Hydrophobic surface: 424.645  Hydrophilic surface: 250.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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MMs03669292
PUBCHEM-ZINC06308605