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PUBCHEM-ZINC01530556

 MMsINC code: MMs02813368
Type: Ionized
Formula: C5H9O8P-2
SMILES:   P(OCC(O)C(O)C(O)C=O)(=O)([O-])[O-]
InChI:   InChI=1/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/p-2/t3-,4+,5+/m0/s1

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Potential Energy
Epot(MMFF94)=9.67077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.093 g/mol  logS: 1.25645  SlogP: -4.9569  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.179874  Sterimol/B1: 2.85596  Sterimol/B2: 3.11744  Sterimol/B3: 3.14741
  Sterimol/B4: 4.85798  Sterimol/L: 11.2911 
 
 Surface and Volume Properties
  Accessible surface: 352.148  Positive charged surface: 170.194  Negative charged surface: 181.954  Volume: 162.375
  Hydrophobic surface: 84.3332  Hydrophilic surface: 267.8148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 3  Basic groups: 0
  Chiral centers: 3
 
 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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MMs02813367
PUBCHEM-ZINC01530556