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PUBCHEM-ZINC03869660

 MMsINC code: MMs03078760
Type: Neutral
Formula: C6H13O7PS
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)/t3-,4-,5+,6+/m1/s1

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Potential Energy
Epot(MMFF94)=-23.8078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.203 g/mol  logS: 0.06541  SlogP: -2.1648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0867111  Sterimol/B1: 2.57309  Sterimol/B2: 3.17275  Sterimol/B3: 3.38948
  Sterimol/B4: 6.97862  Sterimol/L: 13.088 
 
 Surface and Volume Properties
  Accessible surface: 449.973  Positive charged surface: 261.452  Negative charged surface: 188.52  Volume: 199.875
  Hydrophobic surface: 169.187  Hydrophilic surface: 280.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03078761
PUBCHEM-ZINC03869660