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PUBCHEM-ZINC01841202

 MMsINC code: MMs02821653
Type: Ionized
Formula: C4H9O4P-2
SMILES:   P(OCC(C)C)(=O)([O-])[O-]
InChI:   InChI=1/C4H11O4P/c1-4(2)3-8-9(5,6)7/h4H,3H2,1-2H3,(H2,5,6,7)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.30214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.086 g/mol  logS: -0.04937  SlogP: -1.5825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1339  Sterimol/B1: 2.50566  Sterimol/B2: 3.07934  Sterimol/B3: 3.21827
  Sterimol/B4: 4.51211  Sterimol/L: 10.1674 
 
 Surface and Volume Properties
  Accessible surface: 316.747  Positive charged surface: 158.257  Negative charged surface: 158.489  Volume: 126.375
  Hydrophobic surface: 149.07  Hydrophilic surface: 167.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 3  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02821652
PUBCHEM-ZINC01841202