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CHEMBLOCK-ZINC00140804

 MMsINC code: MMs00501556
Type: Neutral
Formula: C10H10O6S
SMILES:   s1c(c2OCCOc2c1C(O)=O)C(OCC)=O
InChI:   InChI=1/C10H10O6S/c1-2-14-10(13)8-6-5(15-3-4-16-6)7(17-8)9(11)12/h2-4H2,1H3,(H,11,12)

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Potential Energy
Epot(MMFF94)=35.7296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.25 g/mol  logS: -2.27241  SlogP: 1.3942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262655  Sterimol/B1: 2.91557  Sterimol/B2: 2.94551  Sterimol/B3: 5.4282
  Sterimol/B4: 5.49117  Sterimol/L: 13.4502 
 
 Surface and Volume Properties
  Accessible surface: 451.922  Positive charged surface: 298.102  Negative charged surface: 153.821  Volume: 209
  Hydrophobic surface: 284.663  Hydrophilic surface: 167.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00501557
CHEMBLOCK-ZINC00140804