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PUBCHEM-ZINC06613562

 MMsINC code: MMs03818630
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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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-54.7382 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: 0.184176  Sterimol/B1: 3.164  Sterimol/B2: 3.28051  Sterimol/B3: 3.49454
  Sterimol/B4: 4.22694  Sterimol/L: 10.5298 
 
 Surface and Volume Properties
  Accessible surface: 341.489  Positive charged surface: 210.004  Negative charged surface: 131.485  Volume: 150.75
  Hydrophobic surface: 153.93  Hydrophilic surface: 187.559
 
 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:


MMs03818629
PUBCHEM-ZINC06613562