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PUBCHEM-ZINC03870008

 MMsINC code: MMs03079156
Type: Neutral
Formula: C8H15O11P
SMILES:   P(OCC(O)C(O)C(O)C(O)CC(=O)C(O)=O)(O)(O)=O
InChI:   InChI=1/C8H15O11P/c9-3(1-4(10)8(14)15)6(12)7(13)5(11)2-19-20(16,17)18/h3,5-7,9,11-13H,1-2H2,(H,14,15)(H2,16,17,18)/t3-,5+,6+,7+/m0/s1

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Potential Energy
Epot(MMFF94)=10.2409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.171 g/mol  logS: 1.42547  SlogP: -4.4871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466713  Sterimol/B1: 3.02824  Sterimol/B2: 3.39788  Sterimol/B3: 3.60396
  Sterimol/B4: 3.65515  Sterimol/L: 18.0191 
 
 Surface and Volume Properties
  Accessible surface: 504.524  Positive charged surface: 286.294  Negative charged surface: 218.231  Volume: 237.25
  Hydrophobic surface: 97.3095  Hydrophilic surface: 407.2145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 9  Hydrogen bond acceptors: 11  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03079157
PUBCHEM-ZINC03870008