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PUBCHEM-ZINC06308600

 MMsINC code: MMs03669288
Type: Ionized
Formula: C20H23N2O6-
SMILES:   o1nc(c2c1CC(CC2=O)(C)C)CCC(=O)C1/C(=N/CC(=O)[O-])/CCCC1=O
InChI:   InChI=1/C20H24N2O6/c1-20(2)8-15(25)19-12(22-28-16(19)9-20)6-7-14(24)18-11(21-10-17(26)27)4-3-5-13(18)23/h18H,3-10H2,1-2H3,(H,26,27)/p-1/b21-11+/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=54.0942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.412 g/mol  logS: -3.07297  SlogP: 0.89144  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0702002  Sterimol/B1: 3.1874  Sterimol/B2: 4.02392  Sterimol/B3: 5.65347
  Sterimol/B4: 5.78722  Sterimol/L: 16.3783 
 
 Surface and Volume Properties
  Accessible surface: 642.556  Positive charged surface: 372.569  Negative charged surface: 269.987  Volume: 357.375
  Hydrophobic surface: 392.969  Hydrophilic surface: 249.587
 
 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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MMs03669286
PUBCHEM-ZINC06308600