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NCID-ZINC05600558

 MMsINC code: MMs02479051
Type: Neutral
Formula: C8H10O8
SMILES:   O1COC2C(OCOC2C(O)=O)C1C(O)=O
InChI:   InChI=1/C8H10O8/c9-7(10)5-4-3(13-1-15-5)6(8(11)12)16-2-14-4/h3-6H,1-2H2,(H,9,10)(H,11,12)/t3-,4-,5-,6+/m0/s1

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Potential Energy
Epot(MMFF94)=46.5972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.16 g/mol  logS: 0.13854  SlogP: -1.3614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.319353  Sterimol/B1: 2.25489  Sterimol/B2: 3.93336  Sterimol/B3: 3.96115
  Sterimol/B4: 6.59689  Sterimol/L: 9.96429 
 
 Surface and Volume Properties
  Accessible surface: 380.915  Positive charged surface: 258.47  Negative charged surface: 122.445  Volume: 177
  Hydrophobic surface: 120.651  Hydrophilic surface: 260.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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


MMs02479052
NCID-ZINC05600558