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BACHEM-ZINC01532714

 MMsINC code: MMs00482173
Type: Neutral
Formula: C8H21NO6P+
SMILES:   P(OCC(O)CO)(OCC[N+](C)(C)C)(O)=O
InChI:   InChI=1/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/p+1/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=24.6049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.231 g/mol  logS: 1.11681  SlogP: -1.8908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690334  Sterimol/B1: 2.1845  Sterimol/B2: 3.43695  Sterimol/B3: 4.60194
  Sterimol/B4: 5.08445  Sterimol/L: 15.3717 
 
 Surface and Volume Properties
  Accessible surface: 491.52  Positive charged surface: 401.017  Negative charged surface: 90.5036  Volume: 230.625
  Hydrophobic surface: 257.86  Hydrophilic surface: 233.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs00482174
BACHEM-ZINC01532714