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PUBCHEM-ZINC05112669

 MMsINC code: MMs03201093
Type: Ionized
Formula: C3H2O7P-3
SMILES:   P(OC(C(=O)[O-])C=O)(=O)([O-])[O-]
InChI:   InChI=1/C3H5O7P/c4-1-2(3(5)6)10-11(7,8)9/h1-2H,(H,5,6)(H2,7,8,9)/p-3/t2-/m1/s1

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Potential Energy
Epot(MMFF94)=23.3247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.016 g/mol  logS: 0.39254  SlogP: -4.9211  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.228648  Sterimol/B1: 2.48557  Sterimol/B2: 3.1382  Sterimol/B3: 3.29217
  Sterimol/B4: 4.80608  Sterimol/L: 8.98017 
 
 Surface and Volume Properties
  Accessible surface: 298.869  Positive charged surface: 72.1817  Negative charged surface: 226.688  Volume: 114.5
  Hydrophobic surface: 28.3956  Hydrophilic surface: 270.4734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 5  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:


MMs03201092
PUBCHEM-ZINC05112669