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PUBCHEM-ZINC03869290

 MMsINC code: MMs03078412
Type: Ionized
Formula: C4H4O8P-3
SMILES:   P(OCC(O)C(=O)C(=O)[O-])(=O)([O-])[O-]
InChI:   InChI=1/C4H7O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2,5H,1H2,(H,7,8)(H2,9,10,11)/p-3/t2-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.6688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.042 g/mol  logS: 0.29628  SlogP: -5.5586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127129  Sterimol/B1: 2.56265  Sterimol/B2: 2.71988  Sterimol/B3: 3.3852
  Sterimol/B4: 4.10402  Sterimol/L: 11.4454 
 
 Surface and Volume Properties
  Accessible surface: 328.702  Positive charged surface: 93.2937  Negative charged surface: 235.408  Volume: 135
  Hydrophobic surface: 47.4927  Hydrophilic surface: 281.2093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 5  Basic groups: 0
  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:


MMs03078411
PUBCHEM-ZINC03869290