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BACHEM-ZINC04899635

 MMsINC code: MMs00485134
Type: Neutral
Formula: C13H20N2O5
SMILES:   O(C(C)(C)C)C(=O)NCC#CCC(NC(=O)C)C(O)=O
InChI:   InChI=1/C13H20N2O5/c1-9(16)15-10(11(17)18)7-5-6-8-14-12(19)20-13(2,3)4/h10H,7-8H2,1-4H3,(H,14,19)(H,15,16)(H,17,18)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=18.227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.312 g/mol  logS: -1.80749  SlogP: 0.493908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397605  Sterimol/B1: 2.22726  Sterimol/B2: 3.17251  Sterimol/B3: 3.59724
  Sterimol/B4: 7.51299  Sterimol/L: 16.8875 
 
 Surface and Volume Properties
  Accessible surface: 572.09  Positive charged surface: 375.433  Negative charged surface: 196.658  Volume: 274.25
  Hydrophobic surface: 305.395  Hydrophilic surface: 266.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00485135
BACHEM-ZINC04899635