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PUBCHEM-ZINC04543677

 MMsINC code: MMs03131607
Type: Ionized
Formula: C5H9O7P-2
SMILES:   P(OCC(O)C(O)CC=O)(=O)([O-])[O-]
InChI:   InChI=1/C5H11O7P/c6-2-1-4(7)5(8)3-12-13(9,10)11/h2,4-5,7-8H,1,3H2,(H2,9,10,11)/p-2/t4-,5+/m1/s1

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Potential Energy
Epot(MMFF94)=1.11732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.094 g/mol  logS: 1.17199  SlogP: -3.9277  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0736149  Sterimol/B1: 2.69005  Sterimol/B2: 3.02034  Sterimol/B3: 3.47273
  Sterimol/B4: 3.92954  Sterimol/L: 13.0366 
 
 Surface and Volume Properties
  Accessible surface: 372.041  Positive charged surface: 174.78  Negative charged surface: 197.261  Volume: 158.125
  Hydrophobic surface: 107.158  Hydrophilic surface: 264.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 3  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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Parent related molecule:


MMs03131606
PUBCHEM-ZINC04543677