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PUBCHEM-ZINC05962733

 MMsINC code: MMs03463003
Type: Ionized
Formula: C11H22N3O4+
SMILES:   O(C(=O)CNC(=O)CNC(=O)C([NH3+])CC(C)C)C
InChI:   InChI=1/C11H21N3O4/c1-7(2)4-8(12)11(17)14-5-9(15)13-6-10(16)18-3/h7-8H,4-6,12H2,1-3H3,(H,13,15)(H,14,17)/p+1/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=37.6821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.314 g/mol  logS: -1.57024  SlogP: -1.9516  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0375935  Sterimol/B1: 2.27793  Sterimol/B2: 2.54705  Sterimol/B3: 4.46273
  Sterimol/B4: 6.5133  Sterimol/L: 17.4282 
 
 Surface and Volume Properties
  Accessible surface: 544.416  Positive charged surface: 417.704  Negative charged surface: 126.712  Volume: 259.375
  Hydrophobic surface: 301.878  Hydrophilic surface: 242.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs03463002
PUBCHEM-ZINC05962733