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IBS-ZINC00244261

 MMsINC code: MMs01733605
Type: Ionized
Formula: C14H29N2O4+
SMILES:   O1CCN(CCOCCOCC1)C(=O)C([NH3+])CC(C)C
InChI:   InChI=1/C14H28N2O4/c1-12(2)11-13(15)14(17)16-3-5-18-7-9-20-10-8-19-6-4-16/h12-13H,3-11,15H2,1-2H3/p+1/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=72.9793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.396 g/mol  logS: -1.46027  SlogP: -0.465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104761  Sterimol/B1: 2.42661  Sterimol/B2: 4.89464  Sterimol/B3: 5.24632
  Sterimol/B4: 5.42256  Sterimol/L: 15.0381 
 
 Surface and Volume Properties
  Accessible surface: 533.362  Positive charged surface: 457.718  Negative charged surface: 75.6443  Volume: 303.375
  Hydrophobic surface: 401.424  Hydrophilic surface: 131.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01733604
IBS-ZINC00244261