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PUBCHEM-ZINC05975492

 MMsINC code: MMs03470990
Type: Ionized
Formula: C4H9O7P-2
SMILES:   P(OCC(O)C(O)CO)(=O)([O-])[O-]
InChI:   InChI=1/C4H11O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/p-2/t3-,4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-14.1475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.083 g/mol  logS: 1.289  SlogP: -4.5244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134403  Sterimol/B1: 2.49483  Sterimol/B2: 2.50483  Sterimol/B3: 3.34432
  Sterimol/B4: 3.91494  Sterimol/L: 11.7293 
 
 Surface and Volume Properties
  Accessible surface: 339.638  Positive charged surface: 168.887  Negative charged surface: 170.751  Volume: 142
  Hydrophobic surface: 116.509  Hydrophilic surface: 223.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 3  Basic groups: 0
  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:


MMs03470989
PUBCHEM-ZINC05975492