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NIH-ZINC04574689

 MMsINC code: MMs02536032
Type: Neutral
Formula: C14H20N2O5
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)/b16-7+/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=67.7148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.323 g/mol  logS: -1.74168  SlogP: 0.9771  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.117794  Sterimol/B1: 3.20541  Sterimol/B2: 5.04777  Sterimol/B3: 5.22434
  Sterimol/B4: 5.52043  Sterimol/L: 13.6608 
 
 Surface and Volume Properties
  Accessible surface: 531.359  Positive charged surface: 344.422  Negative charged surface: 186.938  Volume: 275.375
  Hydrophobic surface: 223.952  Hydrophilic surface: 307.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02536033
NIH-ZINC04574689