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PUBCHEM-ZINC06393646

 MMsINC code: MMs03704497
Type: Tautomer
Formula: C22H30N2O5
SMILES:   o1nc(c2c1CC(CC2=O)(C)C)CCC(=O)C1/C(=N\C(CC)CO)/CCCC1=O
InChI:   InChI=1/C22H30N2O5/c1-4-13(12-25)23-14-6-5-7-16(26)20(14)17(27)9-8-15-21-18(28)10-22(2,3)11-19(21)29-24-15/h13,20,25H,4-12H2,1-3H3/b23-14-/t13-,20+/m0/s1

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Potential Energy
Epot(MMFF94)=129.977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.491 g/mol  logS: -3.14312  SlogP: 2.91244  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.116222  Sterimol/B1: 2.41702  Sterimol/B2: 2.6052  Sterimol/B3: 6.50543
  Sterimol/B4: 7.83754  Sterimol/L: 17.0173 
 
 Surface and Volume Properties
  Accessible surface: 626.703  Positive charged surface: 422.323  Negative charged surface: 204.38  Volume: 384.75
  Hydrophobic surface: 439.86  Hydrophilic surface: 186.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03704496
PUBCHEM-ZINC06393646