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PUBCHEM-ZINC05132036

 MMsINC code: MMs03206988
Type: Neutral
Formula: C6H13O9P
SMILES:   P(OCC(O)C(O)C(O)C(=O)CO)(O)(O)=O
InChI:   InChI=1/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5+,6-/m1/s1

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Potential Energy
Epot(MMFF94)=-7.88858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.135 g/mol  logS: 1.30323  SlogP: -4.3304  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0546669  Sterimol/B1: 3.03853  Sterimol/B2: 3.42859  Sterimol/B3: 3.63767
  Sterimol/B4: 4.00943  Sterimol/L: 14.5784 
 
 Surface and Volume Properties
  Accessible surface: 437.525  Positive charged surface: 260.694  Negative charged surface: 176.831  Volume: 194.25
  Hydrophobic surface: 98.1617  Hydrophilic surface: 339.3633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03206989
PUBCHEM-ZINC05132036