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PUBCHEM-ZINC01529996

 MMsINC code: MMs02813195
Type: Neutral
Formula: C6H13O7PS
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)/t5-,6+/m0/s1

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Potential Energy
Epot(MMFF94)=-30.7199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.203 g/mol  logS: -0.09373  SlogP: -2.3206  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0539583  Sterimol/B1: 2.88682  Sterimol/B2: 2.93764  Sterimol/B3: 3.19469
  Sterimol/B4: 5.19674  Sterimol/L: 15.2375 
 
 Surface and Volume Properties
  Accessible surface: 452.006  Positive charged surface: 246.436  Negative charged surface: 205.57  Volume: 201.625
  Hydrophobic surface: 157.138  Hydrophilic surface: 294.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02813196
PUBCHEM-ZINC01529996