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PUBCHEM-ZINC04543673

 MMsINC code: MMs03131603
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)=-24.1012 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: 0.114134  Sterimol/B1: 2.42897  Sterimol/B2: 2.66305  Sterimol/B3: 3.19386
  Sterimol/B4: 3.84415  Sterimol/L: 12.6823 
 
 Surface and Volume Properties
  Accessible surface: 360.702  Positive charged surface: 170.721  Negative charged surface: 189.982  Volume: 155.625
  Hydrophobic surface: 120.994  Hydrophilic surface: 239.708
 
 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:


MMs03131602
PUBCHEM-ZINC04543673