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PUBCHEM-ZINC06403280

 MMsINC code: MMs03707896
Type: Ionized
Formula: C11H21N2O3+
SMILES:   O(C(=O)C(NC(=O)C1CC[NH2+]CC1)C)CC
InChI:   InChI=1/C11H20N2O3/c1-3-16-11(15)8(2)13-10(14)9-4-6-12-7-5-9/h8-9,12H,3-7H2,1-2H3,(H,13,14)/p+1/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=12.8836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.3 g/mol  logS: -0.87711  SlogP: -0.9724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473907  Sterimol/B1: 2.55111  Sterimol/B2: 3.43558  Sterimol/B3: 3.63262
  Sterimol/B4: 5.24498  Sterimol/L: 15.3524 
 
 Surface and Volume Properties
  Accessible surface: 490.076  Positive charged surface: 390.09  Negative charged surface: 99.9866  Volume: 234.75
  Hydrophobic surface: 322.868  Hydrophilic surface: 167.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03707895
PUBCHEM-ZINC06403280