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PUBCHEM-ZINC02015700

 MMsINC code: MMs02851982
Type: Ionized
Formula: C4H11NO4P-
SMILES:   P(OCC([NH3+])CC)(=O)([O-])[O-]
InChI:   InChI=1/C4H12NO4P/c1-2-4(5)3-9-10(6,7)8/h4H,2-3,5H2,1H3,(H2,6,7,8)/p-1/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-77.0525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.109 g/mol  logS: 0.48543  SlogP: -3.218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132369  Sterimol/B1: 2.8138  Sterimol/B2: 2.95495  Sterimol/B3: 3.13645
  Sterimol/B4: 3.79817  Sterimol/L: 10.8195 
 
 Surface and Volume Properties
  Accessible surface: 324.559  Positive charged surface: 186.861  Negative charged surface: 137.697  Volume: 137.375
  Hydrophobic surface: 145.609  Hydrophilic surface: 178.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 3  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:


MMs02851981
PUBCHEM-ZINC02015700