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PUBCHEM-ZINC05501759

 MMsINC code: MMs03289089
Type: Ionized
Formula: C8H19N2O6+
SMILES:   OC(C(O)C(O)CO)C(O)C(=O)NCC[NH3+]
InChI:   InChI=1/C8H18N2O6/c9-1-2-10-8(16)7(15)6(14)5(13)4(12)3-11/h4-7,11-15H,1-3,9H2,(H,10,16)/p+1/t4-,5-,6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=41.4994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.248 g/mol  logS: 1.58262  SlogP: -5.2196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374552  Sterimol/B1: 2.71249  Sterimol/B2: 2.76976  Sterimol/B3: 3.23769
  Sterimol/B4: 5.95169  Sterimol/L: 14.6645 
 
 Surface and Volume Properties
  Accessible surface: 454.909  Positive charged surface: 364.107  Negative charged surface: 90.8015  Volume: 213.25
  Hydrophobic surface: 177.666  Hydrophilic surface: 277.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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MMs03289088
PUBCHEM-ZINC05501759