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PUBCHEM-ZINC01842903

 MMsINC code: MMs02822343
Type: Ionized
Formula: C8H20NO6P
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/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=-2.64782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.223 g/mol  logS: 1.04529  SlogP: -2.5228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848243  Sterimol/B1: 2.17441  Sterimol/B2: 3.91301  Sterimol/B3: 4.51845
  Sterimol/B4: 4.88076  Sterimol/L: 14.6427 
 
 Surface and Volume Properties
  Accessible surface: 474.194  Positive charged surface: 373.344  Negative charged surface: 100.85  Volume: 232.125
  Hydrophobic surface: 273.306  Hydrophilic surface: 200.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  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:


MMs02822342
PUBCHEM-ZINC01842903