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PUBCHEM-ZINC06613563

 MMsINC code: MMs03818632
Type: Ionized
Formula: C5H11NO5P-
SMILES:   P(OCC1[NH2+]CCC1O)(=O)([O-])[O-]
InChI:   InChI=1/C5H12NO5P/c7-5-1-2-6-4(5)3-11-12(8,9)10/h4-7H,1-3H2,(H2,8,9,10)/p-1/t4-,5+/m1/s1

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Potential Energy
Epot(MMFF94)=-55.179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.119 g/mol  logS: 0.79076  SlogP: -4.5419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151013  Sterimol/B1: 3.09204  Sterimol/B2: 3.21847  Sterimol/B3: 3.48149
  Sterimol/B4: 4.4105  Sterimol/L: 10.4459 
 
 Surface and Volume Properties
  Accessible surface: 342.964  Positive charged surface: 206.102  Negative charged surface: 136.862  Volume: 149.5
  Hydrophobic surface: 146.21  Hydrophilic surface: 196.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 3  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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Parent related molecule:


MMs03818631
PUBCHEM-ZINC06613563