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PUBCHEM-ZINC06357796

 MMsINC code: MMs03684147
Type: Neutral
Formula: C13H27N3O3
SMILES:   O(C(=O)C(NC(=O)NCCCN(C)C)C(CC)C)C
InChI:   InChI=1/C13H27N3O3/c1-6-10(2)11(12(17)19-5)15-13(18)14-8-7-9-16(3)4/h10-11H,6-9H2,1-5H3,(H2,14,15,18)/t10-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=25.7818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.377 g/mol  logS: -1.35813  SlogP: 0.825  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0382251  Sterimol/B1: 2.37409  Sterimol/B2: 2.75353  Sterimol/B3: 3.88073
  Sterimol/B4: 7.22851  Sterimol/L: 17.8559 
 
 Surface and Volume Properties
  Accessible surface: 567.186  Positive charged surface: 475.257  Negative charged surface: 91.9291  Volume: 286.375
  Hydrophobic surface: 445.785  Hydrophilic surface: 121.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03684148
PUBCHEM-ZINC06357796