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PUBCHEM-ZINC05502245

 MMsINC code: MMs03289374
Type: Ionized
Formula: C5H7O7PS-2
SMILES:   S(C(CC(=O)[O-])C(=O)[O-])CP(O)(O)=O
InChI:   InChI=1/C5H9O7PS/c6-4(7)1-3(5(8)9)14-2-13(10,11)12/h3H,1-2H2,(H,6,7)(H,8,9)(H2,10,11,12)/p-2/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=-28.1256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.144 g/mol  logS: -0.0129  SlogP: -3.9569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166855  Sterimol/B1: 3.31954  Sterimol/B2: 3.57415  Sterimol/B3: 4.16791
  Sterimol/B4: 4.27911  Sterimol/L: 11.3335 
 
 Surface and Volume Properties
  Accessible surface: 373.565  Positive charged surface: 143.338  Negative charged surface: 230.227  Volume: 170.625
  Hydrophobic surface: 73.8872  Hydrophilic surface: 299.6778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 4  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:


MMs03289373
PUBCHEM-ZINC05502245