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PUBCHEM-ZINC06396964

 MMsINC code: MMs03706311
Type: Tautomer
Formula: C22H30N2O5
SMILES:   o1nc(c2c1CCCC2=O)CCC(=O)C1/C(=N\C(CC)CO)/CC(CC1=O)(C)C
InChI:   InChI=1/C22H30N2O5/c1-4-13(12-25)23-15-10-22(2,3)11-18(28)20(15)17(27)9-8-14-21-16(26)6-5-7-19(21)29-24-14/h13,20,25H,4-12H2,1-3H3/b23-15-/t13-,20+/m1/s1

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Potential Energy
Epot(MMFF94)=130.4 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: 0.111469  Sterimol/B1: 2.33142  Sterimol/B2: 3.80377  Sterimol/B3: 6.24397
  Sterimol/B4: 6.50896  Sterimol/L: 17.0407 
 
 Surface and Volume Properties
  Accessible surface: 626.633  Positive charged surface: 431.418  Negative charged surface: 195.214  Volume: 387.5
  Hydrophobic surface: 455.192  Hydrophilic surface: 171.441
 
 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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MMs03706310
PUBCHEM-ZINC06396964