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NCID-ZINC05551260

 MMsINC code: MMs02474232
Type: Neutral
Formula: C12H20O8
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC1C=COC(C)C1O
InChI:   InChI=1/C12H20O8/c1-5-8(14)6(2-3-18-5)19-12-11(17)10(16)9(15)7(4-13)20-12/h2-3,5-17H,4H2,1H3/t5-,6+,7-,8+,9+,10+,11+,12-/m0/s1

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Potential Energy
Epot(MMFF94)=101.244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.284 g/mol  logS: 0.33783  SlogP: -2.5352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105723  Sterimol/B1: 2.74423  Sterimol/B2: 4.01029  Sterimol/B3: 4.10646
  Sterimol/B4: 6.22973  Sterimol/L: 13.0837 
 
 Surface and Volume Properties
  Accessible surface: 493.456  Positive charged surface: 366.071  Negative charged surface: 127.384  Volume: 254.125
  Hydrophobic surface: 258.052  Hydrophilic surface: 235.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.