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PUBCHEM-ZINC03869659

 MMsINC code: MMs03078759
Type: Ionized
Formula: C6H11O7PS-2
SMILES:   S(CC1OC(OP(=O)([O-])[O-])C(O)C1O)C
InChI:   InChI=1/C6H13O7PS/c1-15-2-3-4(7)5(8)6(12-3)13-14(9,10)11/h3-8H,2H2,1H3,(H2,9,10,11)/p-2/t3-,4-,5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=4.66244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.187 g/mol  logS: -0.07763  SlogP: -3.4288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108132  Sterimol/B1: 3.20073  Sterimol/B2: 3.41753  Sterimol/B3: 3.58364
  Sterimol/B4: 4.3571  Sterimol/L: 13.3223 
 
 Surface and Volume Properties
  Accessible surface: 403.595  Positive charged surface: 176.945  Negative charged surface: 226.65  Volume: 186.25
  Hydrophobic surface: 166.246  Hydrophilic surface: 237.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 3  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs03078758
PUBCHEM-ZINC03869659