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PUBCHEM-ZINC06309990

 MMsINC code: MMs03669631
Type: Tautomer
Formula: C24H34N2O4
SMILES:   o1nc(c2c1CC(CC2=O)(C)C)CCC(=O)C1/C(=N/CCCCCC)/CCCC1=O
InChI:   InChI=1/C24H34N2O4/c1-4-5-6-7-13-25-16-9-8-10-18(27)22(16)19(28)12-11-17-23-20(29)14-24(2,3)15-21(23)30-26-17/h22H,4-15H2,1-3H3/b25-16+/t22-/m0/s1

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Potential Energy
Epot(MMFF94)=76.9997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.546 g/mol  logS: -4.89132  SlogP: 4.72184  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0325358  Sterimol/B1: 2.21643  Sterimol/B2: 2.9398  Sterimol/B3: 4.26037
  Sterimol/B4: 8.67295  Sterimol/L: 22.5511 
 
 Surface and Volume Properties
  Accessible surface: 750.021  Positive charged surface: 512.5  Negative charged surface: 237.521  Volume: 417.125
  Hydrophobic surface: 575.194  Hydrophilic surface: 174.827
 
 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: 0
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Parent related molecule:


MMs03669630
PUBCHEM-ZINC06309990