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NCID-ZINC05249515

 MMsINC code: MMs02450673
Type: Neutral
Formula: C12H18O8
SMILES:   O1COC2C(OCOC2)C1C(OC(=O)C)COC(=O)C
InChI:   InChI=1/C12H18O8/c1-7(13)16-4-10(20-8(2)14)12-11-9(17-6-19-12)3-15-5-18-11/h9-12H,3-6H2,1-2H3/t9-,10-,11+,12+/m1/s1

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Potential Energy
Epot(MMFF94)=56.8327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.268 g/mol  logS: -0.70084  SlogP: -0.4044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084593  Sterimol/B1: 2.88401  Sterimol/B2: 4.05853  Sterimol/B3: 4.22261
  Sterimol/B4: 5.77688  Sterimol/L: 14.5072 
 
 Surface and Volume Properties
  Accessible surface: 498.415  Positive charged surface: 373.162  Negative charged surface: 125.253  Volume: 250.375
  Hydrophobic surface: 365.208  Hydrophilic surface: 133.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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: no related molecules available.