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PUBCHEM-ZINC06310595

 MMsINC code: MMs03669731
Type: Tautomer
Formula: C22H30N2O4
SMILES:   o1nc(c2c1CC(CC2=O)(C)C)CCC(=O)C1/C(=N/CCCC)/CCCC1=O
InChI:   InChI=1/C22H30N2O4/c1-4-5-11-23-14-7-6-8-16(25)20(14)17(26)10-9-15-21-18(27)12-22(2,3)13-19(21)28-24-15/h20H,4-13H2,1-3H3/b23-14+/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=77.063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.492 g/mol  logS: -3.86088  SlogP: 3.94164  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0395384  Sterimol/B1: 2.30471  Sterimol/B2: 3.05848  Sterimol/B3: 4.18134
  Sterimol/B4: 8.20038  Sterimol/L: 20.2571 
 
 Surface and Volume Properties
  Accessible surface: 685.947  Positive charged surface: 456.368  Negative charged surface: 229.578  Volume: 382.125
  Hydrophobic surface: 511.407  Hydrophilic surface: 174.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs03669730
PUBCHEM-ZINC06310595