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NCID-ZINC05600559

 MMsINC code: MMs02479053
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-

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Potential Energy
Epot(MMFF94)=38.2066 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: 0.0941155  Sterimol/B1: 2.42107  Sterimol/B2: 2.84034  Sterimol/B3: 2.91287
  Sterimol/B4: 7.40849  Sterimol/L: 11.6144 
 
 Surface and Volume Properties
  Accessible surface: 392.469  Positive charged surface: 268.773  Negative charged surface: 123.696  Volume: 181.625
  Hydrophobic surface: 127.075  Hydrophilic surface: 265.394
 
 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


MMs02479054
NCID-ZINC05600559