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NCID-ZINC05338870

 MMsINC code: MMs02452062
Type: Neutral
Formula: C14H26N2O4
SMILES:   OC(=O)C(N\C(=N/C(CC(C)C)C(O)=O)\C)CC(C)C
InChI:   InChI=1/C14H26N2O4/c1-8(2)6-11(13(17)18)15-10(5)16-12(14(19)20)7-9(3)4/h8-9,11-12H,6-7H2,1-5H3,(H,15,16)(H,17,18)(H,19,20)/t11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=63.465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.372 g/mol  logS: -2.97576  SlogP: 1.993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19902  Sterimol/B1: 2.71044  Sterimol/B2: 3.31308  Sterimol/B3: 5.57498
  Sterimol/B4: 6.85988  Sterimol/L: 12.6199 
 
 Surface and Volume Properties
  Accessible surface: 541.619  Positive charged surface: 363.974  Negative charged surface: 177.645  Volume: 290.625
  Hydrophobic surface: 294.846  Hydrophilic surface: 246.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02452063
NCID-ZINC05338870