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PUBCHEM-ZINC06020362

MMsINC code: MMs03495426

Type: Neutral
Formula: C13H24NO6+
SMILES:   O(C(CC(O)=O)C[N+](C)(C)C)C(=O)CC(CC(O)=O)C
InChI:   InChI=1/C13H23NO6/c1-9(5-11(15)16)6-13(19)20-10(7-12(17)18)8-14(2,3)4/h9-10H,5-8H2,1-4H3,(H-,15,16,17,18)/p+1/t9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=67.9908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.336 g/mol  logS: -0.12065  SlogP: 0.58  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.099202  Sterimol/B1: 2.66434  Sterimol/B2: 3.1919  Sterimol/B3: 3.91795
  Sterimol/B4: 7.86852  Sterimol/L: 14.9675 
 
 Surface and Volume Properties
  Accessible surface: 516.686  Positive charged surface: 395.915  Negative charged surface: 120.771  Volume: 276.5
  Hydrophobic surface: 272.489  Hydrophilic surface: 244.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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


MMs03495427
PUBCHEM-ZINC06020362