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PUBCHEM-ZINC05760924

 MMsINC code: MMs03374148
Type: Ionized
Formula: C8H21NO3P+
SMILES:   P(OC(C)C)(OCC[NH+](C)C)(=O)C
InChI:   InChI=1/C8H20NO3P/c1-8(2)12-13(5,10)11-7-6-9(3)4/h8H,6-7H2,1-5H3/p+1/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=0.110727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.234 g/mol  logS: -0.1393  SlogP: -0.6748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.295074  Sterimol/B1: 2.18459  Sterimol/B2: 2.66462  Sterimol/B3: 4.93317
  Sterimol/B4: 6.82049  Sterimol/L: 9.67138 
 
 Surface and Volume Properties
  Accessible surface: 409.888  Positive charged surface: 322.3  Negative charged surface: 87.5877  Volume: 214.5
  Hydrophobic surface: 280.724  Hydrophilic surface: 129.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs03374147
PUBCHEM-ZINC05760924