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NIH-ZINC04574688

 MMsINC code: MMs02536031
Type: Ionized
Formula: C14H19N2O5-
SMILES:   OC=1CC(CC(=O)C=1\C=N\C(CCC(=O)N)C(=O)[O-])(C)C
InChI:   InChI=1/C14H20N2O5/c1-14(2)5-10(17)8(11(18)6-14)7-16-9(13(20)21)3-4-12(15)19/h7,9,17H,3-6H2,1-2H3,(H2,15,19)(H,20,21)/p-1/b16-7+/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=38.9597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.315 g/mol  logS: -2.00213  SlogP: -0.3576  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0942504  Sterimol/B1: 2.58193  Sterimol/B2: 2.80877  Sterimol/B3: 5.31106
  Sterimol/B4: 7.16702  Sterimol/L: 14.5756 
 
 Surface and Volume Properties
  Accessible surface: 526.832  Positive charged surface: 331.367  Negative charged surface: 195.465  Volume: 273.625
  Hydrophobic surface: 249.474  Hydrophilic surface: 277.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs02536030
NIH-ZINC04574688