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NCID-ZINC01698214

 MMsINC code: MMs02328577
Type: Ionized
Formula: C4H7O6P-2
SMILES:   P(OCC(=O)C(O)C)(=O)([O-])[O-]
InChI:   InChI=1/C4H9O6P/c1-3(5)4(6)2-10-11(7,8)9/h3,5H,2H2,1H3,(H2,7,8,9)/p-2/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=-0.279462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.068 g/mol  logS: 0.22536  SlogP: -3.2886  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0975443  Sterimol/B1: 2.2679  Sterimol/B2: 2.57057  Sterimol/B3: 3.55263
  Sterimol/B4: 4.74038  Sterimol/L: 10.86 
 
 Surface and Volume Properties
  Accessible surface: 332.147  Positive charged surface: 136.09  Negative charged surface: 196.057  Volume: 132.625
  Hydrophobic surface: 92.9025  Hydrophilic surface: 239.2445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 3  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02328576
NCID-ZINC01698214