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PUBCHEM-ZINC01529996

 MMsINC code: MMs02813196
Type: Ionized
Formula: C6H11O7PS-2
SMILES:   S(CC(O)C(O)C(=O)COP(=O)([O-])[O-])C
InChI:   InChI=1/C6H13O7PS/c1-15-3-5(8)6(9)4(7)2-13-14(10,11)12/h5-6,8-9H,2-3H2,1H3,(H2,10,11,12)/p-2/t5-,6+/m0/s1

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Potential Energy
Epot(MMFF94)=15.4987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.187 g/mol  logS: -0.23677  SlogP: -3.5846  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0477899  Sterimol/B1: 2.84117  Sterimol/B2: 3.35472  Sterimol/B3: 3.39639
  Sterimol/B4: 4.76373  Sterimol/L: 15.1231 
 
 Surface and Volume Properties
  Accessible surface: 438.703  Positive charged surface: 195.228  Negative charged surface: 243.475  Volume: 193.125
  Hydrophobic surface: 161.1  Hydrophilic surface: 277.603
 
 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:


MMs02813195
PUBCHEM-ZINC01529996