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PUBCHEM-ZINC05851344

 MMsINC code: MMs03416915
Type: Ionized
Formula: C5H10NO6P-2
SMILES:   P(OCC1OC(N)C(O)C1)(=O)([O-])[O-]
InChI:   InChI=1/C5H12NO6P/c6-5-4(7)1-3(12-5)2-11-13(8,9)10/h3-5,7H,1-2,6H2,(H2,8,9,10)/p-2/t3-,4+,5+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.36901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.11 g/mol  logS: 0.81858  SlogP: -3.8039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159143  Sterimol/B1: 2.30357  Sterimol/B2: 3.57084  Sterimol/B3: 3.97199
  Sterimol/B4: 4.25012  Sterimol/L: 11.2856 
 
 Surface and Volume Properties
  Accessible surface: 343.658  Positive charged surface: 189.375  Negative charged surface: 154.282  Volume: 154.5
  Hydrophobic surface: 122.277  Hydrophilic surface: 221.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 3  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs03416914
PUBCHEM-ZINC05851344