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NIH-ZINC04574689

 MMsINC code: MMs02536033
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-/m1/s1

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Potential Energy
Epot(MMFF94)=39.1674 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: 0.0779542  Sterimol/B1: 2.62322  Sterimol/B2: 3.23856  Sterimol/B3: 4.83206
  Sterimol/B4: 6.3859  Sterimol/L: 15.139 
 
 Surface and Volume Properties
  Accessible surface: 525.982  Positive charged surface: 330.477  Negative charged surface: 195.505  Volume: 273.875
  Hydrophobic surface: 250.156  Hydrophilic surface: 275.826
 
 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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MMs02536032
NIH-ZINC04574689