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PUBCHEM-ZINC01529962

 MMsINC code: MMs02813172
Type: Neutral
Formula: C6H11O9P
SMILES:   P(OCC(=O)C(O)C(O)CC(O)=O)(O)(O)=O
InChI:   InChI=1/C6H11O9P/c7-3(1-5(9)10)6(11)4(8)2-15-16(12,13)14/h3,6-7,11H,1-2H2,(H,9,10)(H2,12,13,14)/t3-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=-43.6698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.119 g/mol  logS: 1.02039  SlogP: -3.2089  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0696749  Sterimol/B1: 2.73404  Sterimol/B2: 3.37538  Sterimol/B3: 4.03865
  Sterimol/B4: 4.10681  Sterimol/L: 14.3619 
 
 Surface and Volume Properties
  Accessible surface: 430.491  Positive charged surface: 235.736  Negative charged surface: 194.755  Volume: 188.75
  Hydrophobic surface: 78.8717  Hydrophilic surface: 351.6193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 9  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02813173
PUBCHEM-ZINC01529962