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PUBCHEM-ZINC06308605

 MMsINC code: MMs03669295
Type: Ionized
Formula: C21H25N2O6-
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)/p-1/b22-12-/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=25.9636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.439 g/mol  logS: -2.95489  SlogP: 1.28154  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.107929  Sterimol/B1: 3.11891  Sterimol/B2: 4.7782  Sterimol/B3: 5.70531
  Sterimol/B4: 6.87074  Sterimol/L: 16.1941 
 
 Surface and Volume Properties
  Accessible surface: 651.883  Positive charged surface: 389.53  Negative charged surface: 262.352  Volume: 374.125
  Hydrophobic surface: 416.972  Hydrophilic surface: 234.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 2  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:


MMs03669292
PUBCHEM-ZINC06308605