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PUBCHEM-ZINC05113224

 MMsINC code: MMs03201579
Type: Ionized
Formula: C12H26N3O5+
SMILES:   OC(CCC([NH3+])C(=O)[O-])C[NH2+]CCCCC([NH3+])C(=O)[O-]
InChI:   InChI=1/C12H25N3O5/c13-9(11(17)18)3-1-2-6-15-7-8(16)4-5-10(14)12(19)20/h8-10,15-16H,1-7,13-14H2,(H,17,18)(H,19,20)/p+1/t8-,9+,10-/m0/s1

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Potential Energy
Epot(MMFF94)=32.5404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.356 g/mol  logS: 0.01408  SlogP: -6.418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270242  Sterimol/B1: 3.02158  Sterimol/B2: 3.11398  Sterimol/B3: 3.33558
  Sterimol/B4: 4.37252  Sterimol/L: 20.3186 
 
 Surface and Volume Properties
  Accessible surface: 580.522  Positive charged surface: 427.539  Negative charged surface: 152.983  Volume: 282.25
  Hydrophobic surface: 236.914  Hydrophilic surface: 343.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 3
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs03201578
PUBCHEM-ZINC05113224