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PUBCHEM-ZINC06358503

 MMsINC code: MMs03684921
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+/m0/s1

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Potential Energy
Epot(MMFF94)=17.8667 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: 0.0441212  Sterimol/B1: 2.44863  Sterimol/B2: 2.77841  Sterimol/B3: 3.84039
  Sterimol/B4: 8.90046  Sterimol/L: 16.1953 
 
 Surface and Volume Properties
  Accessible surface: 577.982  Positive charged surface: 478.877  Negative charged surface: 99.1055  Volume: 287.375
  Hydrophobic surface: 456.477  Hydrophilic surface: 121.505
 
 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


MMs03684922
PUBCHEM-ZINC06358503